REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lcu_1_A DATA FIRST_RESID 8 DATA SEQUENCE DRIDEIERAI TKSRRYQTVA PATVRRLARA ALVAARGDVP DAVKRTKRGL DATA SEQUENCE HEIYGAFLPP SPPNYAALLR HLDSAVDAGD DEAVRAALLR AXSVHISTRE DATA SEQUENCE RLPHLDEFYR ELFRHLPRPN TLRDLACGLN PLAAPWXGLP AETVYIASDI DATA SEQUENCE DARLVGFVDE ALTRLNVPHR TNVADLLEDR LDEPADVTLL LKTLPCLETQ DATA SEQUENCE QRGSGWEVID IVNSPNIVVT FPTKXXXXXX XGXFQNYSQS FESQARERSC DATA SEQUENCE RIQRLEIGNE LIYVIQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.304 176.300 0.006 0.000 2.045 8 D CA 0.000 54.003 54.000 0.006 0.000 0.868 8 D CB 0.000 40.803 40.800 0.005 0.000 0.688 9 R N 0.925 121.428 120.500 0.006 0.000 2.127 9 R HA 0.017 4.357 4.340 0.000 0.000 0.238 9 R C 1.867 178.171 176.300 0.006 0.000 1.134 9 R CA 1.117 57.221 56.100 0.006 0.000 0.975 9 R CB -0.229 30.074 30.300 0.006 0.000 0.865 9 R HN 0.308 nan 8.270 nan 0.000 0.447 10 I N 0.687 121.260 120.570 0.006 0.000 2.286 10 I HA -0.225 3.945 4.170 0.000 0.000 0.245 10 I C 1.515 177.635 176.117 0.006 0.000 1.104 10 I CA 1.096 62.399 61.300 0.005 0.000 1.397 10 I CB -0.312 37.691 38.000 0.004 0.000 1.072 10 I HN 0.070 nan 8.210 nan 0.000 0.417 11 D N 0.773 121.177 120.400 0.007 0.000 2.117 11 D HA -0.221 4.419 4.640 0.000 0.000 0.197 11 D C 1.988 178.294 176.300 0.010 0.000 0.987 11 D CA 1.183 55.188 54.000 0.008 0.000 0.829 11 D CB -0.212 40.593 40.800 0.008 0.000 0.961 11 D HN 0.376 nan 8.370 nan 0.000 0.460 12 E N 0.292 120.498 120.200 0.010 0.000 2.038 12 E HA -0.167 4.183 4.350 0.000 0.000 0.195 12 E C 2.337 178.945 176.600 0.014 0.000 1.000 12 E CA 0.774 57.181 56.400 0.012 0.000 0.803 12 E CB -0.111 29.595 29.700 0.010 0.000 0.750 12 E HN 0.226 nan 8.360 nan 0.000 0.448 13 I N 0.880 121.458 120.570 0.012 0.000 2.151 13 I HA -0.307 3.864 4.170 0.000 0.000 0.243 13 I C 2.682 178.809 176.117 0.018 0.000 1.080 13 I CA 1.517 62.825 61.300 0.014 0.000 1.339 13 I CB -0.413 37.592 38.000 0.008 0.000 1.039 13 I HN 0.278 nan 8.210 nan 0.000 0.409 14 E N 1.149 121.357 120.200 0.014 0.000 2.058 14 E HA -0.256 4.094 4.350 0.000 0.000 0.194 14 E C 2.406 179.022 176.600 0.026 0.000 0.997 14 E CA 1.285 57.695 56.400 0.017 0.000 0.801 14 E CB 0.030 29.737 29.700 0.012 0.000 0.746 14 E HN 0.349 nan 8.360 nan 0.000 0.450 15 R N -0.214 120.300 120.500 0.023 0.000 2.103 15 R HA -0.175 4.166 4.340 0.000 0.000 0.242 15 R C 2.353 178.673 176.300 0.033 0.000 1.142 15 R CA 1.262 57.377 56.100 0.025 0.000 0.960 15 R CB -0.358 29.954 30.300 0.020 0.000 0.858 15 R HN 0.187 nan 8.270 nan 0.000 0.439 16 A N 0.875 123.716 122.820 0.034 0.000 2.014 16 A HA -0.061 4.259 4.320 0.000 0.000 0.218 16 A C 1.924 179.547 177.584 0.065 0.000 1.163 16 A CA 0.864 52.927 52.037 0.043 0.000 0.652 16 A CB -0.101 18.921 19.000 0.038 0.000 0.808 16 A HN 0.094 nan 8.150 nan 0.000 0.449 17 I N 1.129 121.738 120.570 0.065 0.000 3.251 17 I HA -0.098 4.072 4.170 0.000 0.000 0.277 17 I C 2.258 178.444 176.117 0.114 0.000 1.268 17 I CA 1.697 63.055 61.300 0.097 0.000 1.449 17 I CB -1.562 36.470 38.000 0.054 0.000 1.083 17 I HN 0.508 nan 8.210 nan 0.000 0.464 18 T N -0.712 113.887 114.554 0.076 0.000 3.219 18 T HA -0.157 4.193 4.350 0.000 0.000 0.264 18 T C 1.068 175.816 174.700 0.080 0.000 1.178 18 T CA -0.150 61.991 62.100 0.068 0.000 1.057 18 T CB -0.631 68.264 68.868 0.045 0.000 0.919 18 T HN 0.045 nan 8.240 nan 0.000 0.545 19 K N 2.952 123.417 120.400 0.107 0.000 2.790 19 K HA -0.124 4.196 4.320 0.000 0.000 0.244 19 K C -0.235 176.392 176.600 0.044 0.000 1.188 19 K CA 0.199 56.547 56.287 0.102 0.000 1.186 19 K CB -1.496 31.130 32.500 0.210 0.000 1.014 19 K HN 0.459 nan 8.250 nan 0.000 0.523 20 S N 3.598 119.313 115.700 0.025 0.000 2.571 20 S HA 0.015 4.485 4.470 0.000 0.000 0.298 20 S C 0.921 175.506 174.600 -0.026 0.000 1.280 20 S CA 0.269 58.472 58.200 0.006 0.000 1.052 20 S CB 0.577 63.780 63.200 0.004 0.000 0.799 20 S HN 0.791 nan 8.310 nan 0.000 0.501 21 R N 1.471 121.951 120.500 -0.032 0.000 3.694 21 R HA -0.181 4.159 4.340 0.000 0.000 0.137 21 R C 1.562 177.797 176.300 -0.107 0.000 0.662 21 R CA 1.925 57.985 56.100 -0.067 0.000 1.054 21 R CB -1.346 28.902 30.300 -0.087 0.000 0.853 21 R HN 0.649 nan 8.270 nan 0.000 0.612 22 R N -1.144 119.206 120.500 -0.250 0.000 2.096 22 R HA -0.134 4.206 4.340 0.000 0.000 0.240 22 R C 0.881 176.929 176.300 -0.420 0.000 1.139 22 R CA 2.301 58.104 56.100 -0.496 0.000 0.952 22 R CB -0.284 29.390 30.300 -1.044 0.000 0.854 22 R HN 0.454 nan 8.270 nan 0.000 0.436 23 Y N -0.738 119.636 120.300 0.123 0.000 2.682 23 Y HA 0.212 4.761 4.550 -0.002 0.000 0.251 23 Y C 1.549 177.467 175.900 0.029 0.000 1.172 23 Y CA -0.661 57.487 58.100 0.081 0.000 1.186 23 Y CB -0.224 38.277 38.460 0.068 0.000 1.216 23 Y HN 0.047 nan 8.280 nan 0.000 0.540 24 Q N 1.024 120.895 119.800 0.119 0.000 2.181 24 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 24 Q C 1.280 177.319 176.000 0.065 0.000 0.980 24 Q CA 2.194 58.045 55.803 0.081 0.000 0.862 24 Q CB 0.175 28.945 28.738 0.054 0.000 0.905 24 Q HN 0.508 nan 8.270 nan 0.000 0.429 25 T N -2.904 111.688 114.554 0.063 0.000 3.176 25 T HA 0.324 4.674 4.350 0.000 0.000 0.263 25 T C 0.250 174.940 174.700 -0.016 0.000 1.021 25 T CA -0.474 61.647 62.100 0.035 0.000 0.905 25 T CB 0.372 69.272 68.868 0.055 0.000 1.057 25 T HN -0.071 nan 8.240 nan 0.000 0.558 26 V N 2.460 122.347 119.914 -0.046 0.000 2.872 26 V HA 0.453 4.573 4.120 0.000 0.000 0.307 26 V C 1.250 177.297 176.094 -0.079 0.000 1.072 26 V CA -0.658 61.552 62.300 -0.149 0.000 1.148 26 V CB 0.147 31.871 31.823 -0.165 0.000 0.954 26 V HN 0.749 nan 8.190 nan 0.000 0.490 27 A N 6.397 129.166 122.820 -0.086 0.000 2.566 27 A HA 0.178 4.498 4.320 0.000 0.000 0.245 27 A C -1.110 176.454 177.584 -0.032 0.000 1.056 27 A CA -0.534 51.477 52.037 -0.044 0.000 0.757 27 A CB -0.390 18.588 19.000 -0.037 0.000 0.979 27 A HN 0.783 nan 8.150 nan 0.000 0.508 28 P HA -0.223 nan 4.420 nan 0.000 0.217 28 P C 1.683 178.976 177.300 -0.012 0.000 1.148 28 P CA 2.198 65.292 63.100 -0.010 0.000 0.828 28 P CB 0.193 31.891 31.700 -0.003 0.000 0.783 29 A N -1.213 121.600 122.820 -0.012 0.000 1.902 29 A HA -0.178 4.142 4.320 0.000 0.000 0.217 29 A C 2.228 179.804 177.584 -0.014 0.000 1.181 29 A CA 2.330 54.361 52.037 -0.009 0.000 0.623 29 A CB -1.753 17.243 19.000 -0.006 0.000 0.818 29 A HN 0.153 nan 8.150 nan 0.000 0.443 30 T N -0.503 114.037 114.554 -0.023 0.000 2.812 30 T HA -0.077 4.273 4.350 0.000 0.000 0.264 30 T C 1.890 176.568 174.700 -0.036 0.000 1.042 30 T CA 1.421 63.503 62.100 -0.029 0.000 1.140 30 T CB -0.351 68.490 68.868 -0.045 0.000 0.870 30 T HN 0.144 nan 8.240 nan 0.000 0.445 31 V N 1.587 121.477 119.914 -0.040 0.000 2.343 31 V HA -0.196 3.924 4.120 0.000 0.000 0.247 31 V C 2.590 178.670 176.094 -0.024 0.000 1.051 31 V CA 1.703 63.980 62.300 -0.039 0.000 1.036 31 V CB -0.546 31.262 31.823 -0.025 0.000 0.654 31 V HN 0.381 nan 8.190 nan 0.000 0.451 32 R N -0.461 120.030 120.500 -0.015 0.000 2.092 32 R HA -0.132 4.208 4.340 0.000 0.000 0.231 32 R C 2.522 178.818 176.300 -0.007 0.000 1.119 32 R CA 1.528 57.623 56.100 -0.008 0.000 0.970 32 R CB -0.372 29.925 30.300 -0.004 0.000 0.864 32 R HN 0.431 nan 8.270 nan 0.000 0.440 33 R N 0.679 121.174 120.500 -0.008 0.000 2.073 33 R HA -0.132 4.208 4.340 0.000 0.000 0.234 33 R C 1.877 178.173 176.300 -0.006 0.000 1.134 33 R CA 1.317 57.415 56.100 -0.004 0.000 0.952 33 R CB -0.175 30.124 30.300 -0.002 0.000 0.850 33 R HN 0.058 nan 8.270 nan 0.000 0.433 34 L N 0.660 121.874 121.223 -0.014 0.000 2.046 34 L HA -0.063 4.277 4.340 0.000 0.000 0.208 34 L C 2.542 179.403 176.870 -0.014 0.000 1.077 34 L CA 2.007 56.836 54.840 -0.017 0.000 0.747 34 L CB -0.753 41.284 42.059 -0.037 0.000 0.896 34 L HN 0.298 nan 8.230 nan 0.000 0.432 35 A N -0.750 122.061 122.820 -0.015 0.000 1.972 35 A HA -0.197 4.123 4.320 0.000 0.000 0.219 35 A C 2.456 180.038 177.584 -0.003 0.000 1.169 35 A CA 1.436 53.468 52.037 -0.009 0.000 0.635 35 A CB -0.429 18.567 19.000 -0.006 0.000 0.810 35 A HN 0.357 nan 8.150 nan 0.000 0.446 36 R N -0.665 119.833 120.500 -0.002 0.000 2.066 36 R HA -0.039 4.301 4.340 0.000 0.000 0.232 36 R C 2.510 178.811 176.300 0.003 0.000 1.131 36 R CA 1.198 57.298 56.100 0.001 0.000 0.955 36 R CB -0.444 29.857 30.300 0.002 0.000 0.851 36 R HN 0.498 nan 8.270 nan 0.000 0.432 37 A N 1.236 124.058 122.820 0.002 0.000 1.930 37 A HA -0.054 4.266 4.320 0.000 0.000 0.217 37 A C 2.340 179.926 177.584 0.004 0.000 1.175 37 A CA 1.556 53.596 52.037 0.005 0.000 0.627 37 A CB -0.480 18.524 19.000 0.006 0.000 0.815 37 A HN 0.387 nan 8.150 nan 0.000 0.443 38 A N -0.459 122.361 122.820 0.001 0.000 1.930 38 A HA 0.011 4.331 4.320 0.000 0.000 0.217 38 A C 2.175 179.760 177.584 0.003 0.000 1.175 38 A CA 1.326 53.363 52.037 0.001 0.000 0.627 38 A CB -0.518 18.480 19.000 -0.003 0.000 0.815 38 A HN 0.480 nan 8.150 nan 0.000 0.443 39 L N -0.454 120.771 121.223 0.003 0.000 2.017 39 L HA -0.135 4.205 4.340 0.000 0.000 0.208 39 L C 2.586 179.459 176.870 0.004 0.000 1.073 39 L CA 1.958 56.800 54.840 0.004 0.000 0.745 39 L CB -0.281 41.780 42.059 0.004 0.000 0.894 39 L HN 0.345 nan 8.230 nan 0.000 0.432 40 V N -0.238 119.679 119.914 0.004 0.000 2.427 40 V HA -0.211 3.909 4.120 0.000 0.000 0.248 40 V C 2.485 178.582 176.094 0.005 0.000 1.051 40 V CA 1.782 64.085 62.300 0.005 0.000 1.048 40 V CB -0.140 31.686 31.823 0.006 0.000 0.666 40 V HN 0.486 nan 8.190 nan 0.000 0.456 41 A N -0.369 122.454 122.820 0.005 0.000 2.066 41 A HA 0.297 4.617 4.320 0.000 0.000 0.218 41 A C 2.124 179.711 177.584 0.005 0.000 1.157 41 A CA 1.343 53.383 52.037 0.006 0.000 0.670 41 A CB -0.586 18.418 19.000 0.006 0.000 0.804 41 A HN 0.922 nan 8.150 nan 0.000 0.453 42 A N -1.345 121.478 122.820 0.005 0.000 2.337 42 A HA 0.401 4.721 4.320 0.000 0.000 0.227 42 A C 1.164 178.750 177.584 0.004 0.000 1.259 42 A CA 0.506 52.545 52.037 0.004 0.000 0.870 42 A CB -0.535 18.468 19.000 0.004 0.000 0.927 42 A HN 0.577 nan 8.150 nan 0.000 0.497 43 R N -1.613 118.889 120.500 0.004 0.000 3.641 43 R HA -0.246 4.094 4.340 0.000 0.000 0.286 43 R C 0.996 177.298 176.300 0.004 0.000 1.153 43 R CA 0.891 56.994 56.100 0.004 0.000 0.775 43 R CB -2.100 28.202 30.300 0.004 0.000 1.215 43 R HN 1.757 nan 8.270 nan 0.000 0.474 44 G N -0.278 108.525 108.800 0.004 0.000 2.179 44 G HA2 -0.362 3.598 3.960 0.000 0.000 0.260 44 G HA3 -0.362 3.598 3.960 0.000 0.000 0.260 44 G C -0.197 174.706 174.900 0.005 0.000 0.977 44 G CA 0.431 45.534 45.100 0.004 0.000 0.641 44 G HN 0.644 nan 8.290 nan 0.000 0.533 45 D N 0.398 120.801 120.400 0.005 0.000 2.352 45 D HA 0.494 5.134 4.640 0.000 0.000 0.245 45 D C 1.672 177.975 176.300 0.006 0.000 1.224 45 D CA 0.145 54.148 54.000 0.005 0.000 0.879 45 D CB 1.088 41.891 40.800 0.005 0.000 1.057 45 D HN 0.030 nan 8.370 nan 0.000 0.491 46 V N 5.788 125.706 119.914 0.007 0.000 2.287 46 V HA -0.135 3.985 4.120 0.000 0.000 0.248 46 V C -0.779 175.321 176.094 0.009 0.000 1.053 46 V CA 1.409 63.714 62.300 0.008 0.000 1.027 46 V CB -1.311 30.517 31.823 0.009 0.000 0.646 46 V HN 0.627 nan 8.190 nan 0.000 0.447 47 P HA -0.143 nan 4.420 nan 0.000 0.216 47 P C 1.078 178.385 177.300 0.010 0.000 1.153 47 P CA 1.668 64.774 63.100 0.011 0.000 0.858 47 P CB -0.028 31.677 31.700 0.009 0.000 0.789 48 D N -1.599 118.806 120.400 0.008 0.000 2.234 48 D HA -0.010 4.630 4.640 0.000 0.000 0.205 48 D C 1.977 178.281 176.300 0.007 0.000 0.962 48 D CA 0.893 54.897 54.000 0.007 0.000 0.855 48 D CB -0.511 40.292 40.800 0.005 0.000 0.951 48 D HN -0.021 nan 8.370 nan 0.000 0.500 49 A N -0.082 122.742 122.820 0.007 0.000 1.930 49 A HA -0.097 4.223 4.320 0.000 0.000 0.217 49 A C 2.297 179.884 177.584 0.006 0.000 1.175 49 A CA 0.909 52.949 52.037 0.005 0.000 0.627 49 A CB -0.589 18.414 19.000 0.005 0.000 0.815 49 A HN 0.141 nan 8.150 nan 0.000 0.443 50 V N 0.302 120.223 119.914 0.011 0.000 2.343 50 V HA -0.271 3.849 4.120 0.000 0.000 0.247 50 V C 2.431 178.537 176.094 0.020 0.000 1.051 50 V CA 2.329 64.639 62.300 0.017 0.000 1.036 50 V CB -0.665 31.172 31.823 0.025 0.000 0.654 50 V HN 0.545 nan 8.190 nan 0.000 0.451 51 K N -0.254 120.156 120.400 0.018 0.000 2.026 51 K HA -0.149 4.171 4.320 0.000 0.000 0.208 51 K C 2.427 179.033 176.600 0.010 0.000 1.048 51 K CA 1.326 57.624 56.287 0.018 0.000 0.929 51 K CB -0.264 32.243 32.500 0.012 0.000 0.713 51 K HN 0.322 nan 8.250 nan 0.000 0.439 52 R N 0.507 121.009 120.500 0.004 0.000 2.083 52 R HA -0.143 4.197 4.340 0.000 0.000 0.237 52 R C 2.711 179.005 176.300 -0.010 0.000 1.137 52 R CA 2.224 58.324 56.100 -0.001 0.000 0.951 52 R CB -0.620 29.680 30.300 0.000 0.000 0.851 52 R HN 0.448 nan 8.270 nan 0.000 0.434 53 T N -0.746 113.797 114.554 -0.017 0.000 2.674 53 T HA -0.151 4.199 4.350 0.000 0.000 0.265 53 T C 1.766 176.415 174.700 -0.086 0.000 1.039 53 T CA 1.199 63.272 62.100 -0.045 0.000 1.150 53 T CB -0.193 68.651 68.868 -0.039 0.000 0.864 53 T HN 0.199 nan 8.240 nan 0.000 0.427 54 K N 0.625 120.997 120.400 -0.047 0.000 2.074 54 K HA -0.104 4.216 4.320 0.000 0.000 0.209 54 K C 2.759 179.357 176.600 -0.004 0.000 1.048 54 K CA 1.550 57.822 56.287 -0.026 0.000 0.926 54 K CB -0.249 32.319 32.500 0.112 0.000 0.713 54 K HN 0.344 nan 8.250 nan 0.000 0.444 55 R N 0.410 120.919 120.500 0.016 0.000 2.075 55 R HA -0.111 4.229 4.340 0.000 0.000 0.232 55 R C 2.334 178.655 176.300 0.034 0.000 1.126 55 R CA 1.614 57.731 56.100 0.030 0.000 0.963 55 R CB -0.417 29.886 30.300 0.005 0.000 0.858 55 R HN 0.303 nan 8.270 nan 0.000 0.435 56 G N 1.081 109.876 108.800 -0.009 0.000 2.418 56 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 56 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 56 G C 1.465 176.347 174.900 -0.031 0.000 1.158 56 G CA 0.548 45.642 45.100 -0.010 0.000 0.771 56 G HN 0.242 nan 8.290 nan 0.000 0.545 57 L N -0.360 120.775 121.223 -0.147 0.000 2.141 57 L HA -0.083 4.257 4.340 0.000 0.000 0.209 57 L C 2.662 179.503 176.870 -0.049 0.000 1.094 57 L CA 1.114 55.795 54.840 -0.266 0.000 0.763 57 L CB -0.413 41.100 42.059 -0.910 0.000 0.908 57 L HN 0.323 nan 8.230 nan 0.000 0.437 58 H N 0.360 119.410 119.070 -0.034 0.000 2.428 58 H HA -0.185 4.374 4.556 0.004 0.000 0.296 58 H C 2.048 177.358 175.328 -0.030 0.000 1.062 58 H CA 1.814 57.916 56.048 0.091 0.000 1.350 58 H CB 0.358 30.183 29.762 0.106 0.000 1.403 58 H HN 0.462 nan 8.280 nan 0.000 0.533 59 E N 0.742 121.008 120.200 0.109 0.000 2.072 59 E HA -0.109 4.241 4.350 0.000 0.000 0.191 59 E C 2.363 178.943 176.600 -0.033 0.000 0.985 59 E CA 1.647 58.068 56.400 0.035 0.000 0.801 59 E CB -0.112 29.630 29.700 0.070 0.000 0.750 59 E HN 0.701 nan 8.360 nan 0.000 0.452 60 I N -2.706 117.899 120.570 0.059 0.000 3.645 60 I HA 0.149 4.319 4.170 0.000 0.000 0.300 60 I C 1.636 177.969 176.117 0.360 0.000 1.260 60 I CA 0.164 61.579 61.300 0.192 0.000 1.365 60 I CB 0.148 38.245 38.000 0.162 0.000 1.077 60 I HN 0.090 nan 8.210 nan 0.000 0.439 61 Y N 1.464 121.816 120.300 0.088 0.000 3.116 61 Y HA 0.428 4.977 4.550 -0.003 0.000 0.220 61 Y C 2.336 178.270 175.900 0.056 0.000 0.965 61 Y CA 0.693 58.906 58.100 0.188 0.000 1.476 61 Y CB -0.414 38.147 38.460 0.167 0.000 1.493 61 Y HN -0.083 nan 8.280 nan 0.000 0.423 62 G N 1.252 110.026 108.800 -0.042 0.000 2.503 62 G HA2 -0.343 3.617 3.960 0.000 0.000 0.221 62 G HA3 -0.343 3.617 3.960 0.000 0.000 0.221 62 G C 1.656 176.166 174.900 -0.650 0.000 1.131 62 G CA 1.392 46.350 45.100 -0.236 0.000 0.756 62 G HN 0.649 nan 8.290 nan 0.000 0.572 63 A N 0.043 122.255 122.820 -1.014 0.000 2.019 63 A HA 0.162 4.482 4.320 0.000 0.000 0.219 63 A C 2.012 179.163 177.584 -0.721 0.000 1.164 63 A CA 1.353 52.783 52.037 -1.013 0.000 0.644 63 A CB -0.398 18.008 19.000 -0.990 0.000 0.805 63 A HN 0.341 nan 8.150 nan 0.000 0.449 64 F N -0.684 119.008 119.950 -0.430 0.000 2.569 64 F HA 0.266 4.799 4.527 0.011 0.000 0.295 64 F C 0.894 176.353 175.800 -0.568 0.000 1.115 64 F CA 0.059 57.760 58.000 -0.498 0.000 1.450 64 F CB -0.079 38.517 39.000 -0.673 0.000 1.107 64 F HN -0.007 nan 8.300 nan 0.000 0.563 65 L N -0.346 120.637 121.223 -0.401 0.000 2.299 65 L HA 0.463 4.803 4.340 0.000 0.000 0.268 65 L C -2.120 174.605 176.870 -0.241 0.000 1.012 65 L CA -1.832 52.806 54.840 -0.337 0.000 0.816 65 L CB 0.411 42.220 42.059 -0.417 0.000 1.355 65 L HN -0.265 nan 8.230 nan 0.000 0.457 66 P HA 0.197 nan 4.420 nan 0.000 0.272 66 P C -1.999 175.219 177.300 -0.137 0.000 1.240 66 P CA -0.892 62.121 63.100 -0.145 0.000 0.791 66 P CB -0.023 31.591 31.700 -0.145 0.000 0.978 67 P HA -0.081 nan 4.420 nan 0.000 0.218 67 P C 0.322 177.554 177.300 -0.114 0.000 1.148 67 P CA 1.456 64.498 63.100 -0.097 0.000 0.822 67 P CB 0.256 31.915 31.700 -0.069 0.000 0.784 68 S N -2.323 113.313 115.700 -0.107 0.000 2.632 68 S HA 0.582 5.053 4.470 0.000 0.000 0.289 68 S C -2.821 171.717 174.600 -0.104 0.000 1.115 68 S CA -2.270 55.872 58.200 -0.096 0.000 0.889 68 S CB 0.595 63.746 63.200 -0.080 0.000 1.116 68 S HN -0.322 nan 8.310 nan 0.000 0.486 69 P HA 0.190 nan 4.420 nan 0.000 0.264 69 P C -2.493 174.664 177.300 -0.238 0.000 1.179 69 P CA -0.439 62.608 63.100 -0.088 0.000 0.763 69 P CB -0.319 31.377 31.700 -0.007 0.000 0.806 70 P HA 0.086 nan 4.420 nan 0.000 0.272 70 P C -0.301 176.583 177.300 -0.694 0.000 1.230 70 P CA -0.170 62.553 63.100 -0.628 0.000 0.788 70 P CB 0.310 31.467 31.700 -0.905 0.000 0.949 71 N N 1.167 119.594 118.700 -0.454 0.000 2.739 71 N HA 0.023 4.763 4.740 0.000 0.000 0.266 71 N C 0.271 175.581 175.510 -0.334 0.000 1.168 71 N CA -0.130 52.740 53.050 -0.300 0.000 1.055 71 N CB -0.182 38.205 38.487 -0.167 0.000 1.393 71 N HN 0.332 nan 8.380 nan 0.000 0.514 72 Y N 1.777 121.919 120.300 -0.263 0.000 2.293 72 Y HA -0.117 4.433 4.550 -0.001 0.000 0.291 72 Y C 2.363 178.137 175.900 -0.210 0.000 1.137 72 Y CA 1.042 58.873 58.100 -0.448 0.000 1.202 72 Y CB -0.440 37.743 38.460 -0.461 0.000 0.990 72 Y HN 0.599 nan 8.280 nan 0.000 0.537 73 A N 0.406 123.246 122.820 0.033 0.000 1.892 73 A HA -0.218 4.102 4.320 0.000 0.000 0.218 73 A C 2.511 180.051 177.584 -0.073 0.000 1.188 73 A CA 2.260 54.305 52.037 0.014 0.000 0.631 73 A CB -1.306 17.696 19.000 0.002 0.000 0.822 73 A HN 0.409 nan 8.150 nan 0.000 0.447 74 A N -0.439 122.299 122.820 -0.136 0.000 1.902 74 A HA -0.031 4.289 4.320 0.000 0.000 0.217 74 A C 2.177 179.456 177.584 -0.509 0.000 1.181 74 A CA 1.509 53.367 52.037 -0.298 0.000 0.623 74 A CB -0.604 18.308 19.000 -0.146 0.000 0.818 74 A HN 0.491 nan 8.150 nan 0.000 0.443 75 L N -0.856 120.261 121.223 -0.178 0.000 2.046 75 L HA -0.158 4.182 4.340 0.000 0.000 0.208 75 L C 2.566 179.514 176.870 0.130 0.000 1.077 75 L CA 0.976 55.830 54.840 0.023 0.000 0.747 75 L CB -0.505 41.561 42.059 0.011 0.000 0.896 75 L HN 0.367 nan 8.230 nan 0.000 0.432 76 L N -0.793 120.533 121.223 0.172 0.000 2.109 76 L HA -0.151 4.189 4.340 0.000 0.000 0.207 76 L C 2.916 179.810 176.870 0.040 0.000 1.086 76 L CA 0.996 55.952 54.840 0.194 0.000 0.760 76 L CB -0.368 41.819 42.059 0.214 0.000 0.910 76 L HN 0.217 nan 8.230 nan 0.000 0.437 77 R N -0.818 119.630 120.500 -0.087 0.000 2.091 77 R HA -0.184 4.156 4.340 0.000 0.000 0.238 77 R C 2.267 178.546 176.300 -0.035 0.000 1.136 77 R CA 1.386 57.423 56.100 -0.105 0.000 0.959 77 R CB -0.511 29.671 30.300 -0.196 0.000 0.856 77 R HN 0.488 nan 8.270 nan 0.000 0.437 78 H N 0.586 119.696 119.070 0.066 0.000 2.357 78 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 78 H C 2.187 177.549 175.328 0.058 0.000 1.082 78 H CA 0.860 56.941 56.048 0.056 0.000 1.342 78 H CB -0.500 29.298 29.762 0.059 0.000 1.389 78 H HN 0.174 nan 8.280 nan 0.000 0.511 79 L N 0.868 122.194 121.223 0.172 0.000 1.989 79 L HA -0.201 4.139 4.340 0.000 0.000 0.211 79 L C 1.901 178.811 176.870 0.068 0.000 1.071 79 L CA 1.624 56.531 54.840 0.112 0.000 0.749 79 L CB -0.174 41.941 42.059 0.093 0.000 0.890 79 L HN 0.142 nan 8.230 nan 0.000 0.431 80 D N -0.519 119.914 120.400 0.055 0.000 2.123 80 D HA -0.173 4.467 4.640 0.000 0.000 0.196 80 D C 2.297 178.619 176.300 0.038 0.000 0.992 80 D CA 1.590 55.611 54.000 0.034 0.000 0.833 80 D CB -0.070 40.746 40.800 0.027 0.000 0.954 80 D HN 0.294 nan 8.370 nan 0.000 0.455 81 S N 0.639 116.373 115.700 0.058 0.000 2.370 81 S HA -0.164 4.306 4.470 0.000 0.000 0.226 81 S C 2.103 176.728 174.600 0.041 0.000 1.033 81 S CA 1.242 59.475 58.200 0.054 0.000 1.011 81 S CB -0.212 63.036 63.200 0.080 0.000 0.852 81 S HN 0.392 nan 8.310 nan 0.000 0.457 82 A N 1.200 124.049 122.820 0.048 0.000 1.855 82 A HA -0.022 4.298 4.320 0.000 0.000 0.215 82 A C 2.375 179.966 177.584 0.012 0.000 1.191 82 A CA 1.521 53.576 52.037 0.030 0.000 0.613 82 A CB -1.038 17.984 19.000 0.038 0.000 0.829 82 A HN 0.321 nan 8.150 nan 0.000 0.442 83 V N 0.816 120.736 119.914 0.010 0.000 2.332 83 V HA -0.277 3.843 4.120 0.000 0.000 0.248 83 V C 2.223 178.315 176.094 -0.003 0.000 1.055 83 V CA 2.466 64.764 62.300 -0.004 0.000 1.038 83 V CB -0.949 30.869 31.823 -0.007 0.000 0.651 83 V HN 0.505 nan 8.190 nan 0.000 0.450 84 D N 0.649 121.052 120.400 0.005 0.000 2.097 84 D HA -0.109 4.531 4.640 0.000 0.000 0.195 84 D C 2.062 178.363 176.300 0.002 0.000 0.989 84 D CA 1.692 55.694 54.000 0.004 0.000 0.827 84 D CB -0.428 40.378 40.800 0.010 0.000 0.966 84 D HN 0.451 nan 8.370 nan 0.000 0.456 85 A N -0.046 122.777 122.820 0.005 0.000 2.239 85 A HA 0.292 4.612 4.320 0.000 0.000 0.209 85 A C 1.736 179.317 177.584 -0.005 0.000 1.171 85 A CA 1.109 53.147 52.037 0.002 0.000 0.768 85 A CB -0.754 18.250 19.000 0.006 0.000 0.790 85 A HN 0.277 nan 8.150 nan 0.000 0.478 86 G N -0.042 108.753 108.800 -0.009 0.000 2.321 86 G HA2 -0.286 3.674 3.960 0.000 0.000 0.287 86 G HA3 -0.286 3.674 3.960 0.000 0.000 0.287 86 G C -0.112 174.776 174.900 -0.020 0.000 1.018 86 G CA 0.661 45.751 45.100 -0.016 0.000 0.855 86 G HN 0.717 nan 8.290 nan 0.000 0.507 87 D N -0.507 119.882 120.400 -0.018 0.000 2.454 87 D HA 0.501 5.141 4.640 0.000 0.000 0.225 87 D C 1.151 177.432 176.300 -0.031 0.000 1.081 87 D CA -0.608 53.379 54.000 -0.021 0.000 0.864 87 D CB 0.493 41.287 40.800 -0.011 0.000 1.040 87 D HN 0.071 nan 8.370 nan 0.000 0.517 88 D N 2.151 122.522 120.400 -0.048 0.000 2.133 88 D HA -0.184 4.456 4.640 0.000 0.000 0.195 88 D C 1.435 177.690 176.300 -0.075 0.000 0.997 88 D CA 1.180 55.134 54.000 -0.076 0.000 0.840 88 D CB 0.278 41.020 40.800 -0.095 0.000 0.947 88 D HN 0.588 nan 8.370 nan 0.000 0.452 89 E N -0.046 120.123 120.200 -0.051 0.000 2.077 89 E HA -0.165 4.185 4.350 0.000 0.000 0.193 89 E C 2.124 178.718 176.600 -0.010 0.000 0.989 89 E CA 0.967 57.347 56.400 -0.033 0.000 0.800 89 E CB -0.102 29.587 29.700 -0.019 0.000 0.746 89 E HN 0.270 nan 8.360 nan 0.000 0.452 90 A N 0.791 123.607 122.820 -0.006 0.000 1.930 90 A HA -0.123 4.197 4.320 0.000 0.000 0.217 90 A C 2.448 180.046 177.584 0.023 0.000 1.175 90 A CA 0.999 53.043 52.037 0.011 0.000 0.627 90 A CB -0.460 18.546 19.000 0.010 0.000 0.815 90 A HN 0.107 nan 8.150 nan 0.000 0.443 91 V N 0.205 120.121 119.914 0.002 0.000 2.358 91 V HA -0.237 3.883 4.120 0.000 0.000 0.246 91 V C 2.635 178.748 176.094 0.032 0.000 1.047 91 V CA 2.075 64.379 62.300 0.007 0.000 1.035 91 V CB -0.781 31.020 31.823 -0.035 0.000 0.658 91 V HN 0.514 nan 8.190 nan 0.000 0.452 92 R N 0.227 120.723 120.500 -0.006 0.000 2.092 92 R HA -0.061 4.279 4.340 0.000 0.000 0.231 92 R C 2.431 178.864 176.300 0.221 0.000 1.119 92 R CA 1.390 57.529 56.100 0.066 0.000 0.970 92 R CB -0.624 29.608 30.300 -0.113 0.000 0.864 92 R HN 0.530 nan 8.270 nan 0.000 0.440 93 A N 1.550 124.445 122.820 0.126 0.000 1.902 93 A HA -0.088 4.232 4.320 0.000 0.000 0.217 93 A C 2.399 180.053 177.584 0.117 0.000 1.181 93 A CA 1.685 53.790 52.037 0.114 0.000 0.623 93 A CB -0.514 18.521 19.000 0.060 0.000 0.818 93 A HN 0.370 nan 8.150 nan 0.000 0.443 94 A N -0.464 122.425 122.820 0.115 0.000 1.969 94 A HA 0.044 4.364 4.320 0.000 0.000 0.218 94 A C 2.135 179.824 177.584 0.174 0.000 1.169 94 A CA 1.354 53.475 52.037 0.140 0.000 0.635 94 A CB -0.492 18.597 19.000 0.147 0.000 0.810 94 A HN 0.473 nan 8.150 nan 0.000 0.445 95 L N -0.779 120.559 121.223 0.193 0.000 2.072 95 L HA -0.104 4.236 4.340 0.000 0.000 0.205 95 L C 2.491 179.468 176.870 0.178 0.000 1.079 95 L CA 0.757 55.726 54.840 0.216 0.000 0.752 95 L CB -0.512 41.739 42.059 0.319 0.000 0.906 95 L HN 0.355 nan 8.230 nan 0.000 0.436 96 L N -0.536 120.798 121.223 0.184 0.000 2.046 96 L HA -0.196 4.145 4.340 0.000 0.000 0.208 96 L C 2.851 179.760 176.870 0.066 0.000 1.077 96 L CA 1.307 56.195 54.840 0.080 0.000 0.747 96 L CB -0.508 41.611 42.059 0.099 0.000 0.896 96 L HN 0.206 nan 8.230 nan 0.000 0.432 97 R N 0.204 120.758 120.500 0.089 0.000 2.081 97 R HA -0.045 4.295 4.340 0.000 0.000 0.235 97 R C 1.325 177.684 176.300 0.098 0.000 1.131 97 R CA 0.849 56.994 56.100 0.076 0.000 0.960 97 R CB -0.474 29.871 30.300 0.075 0.000 0.856 97 R HN 0.333 nan 8.270 nan 0.000 0.436 101 V N 2.315 122.261 119.914 0.055 0.000 2.667 101 V HA 0.070 4.191 4.120 0.000 0.000 0.252 101 V C 1.287 177.411 176.094 0.050 0.000 1.065 101 V CA 1.535 63.846 62.300 0.017 0.000 1.083 101 V CB -0.692 31.113 31.823 -0.031 0.000 0.692 101 V HN 0.708 nan 8.190 nan 0.000 0.468 102 H N 0.181 119.258 119.070 0.012 0.000 2.652 102 H HA 0.259 4.816 4.556 0.001 0.000 0.298 102 H C 1.068 176.405 175.328 0.014 0.000 1.076 102 H CA -0.225 55.833 56.048 0.018 0.000 1.360 102 H CB 1.125 30.901 29.762 0.023 0.000 1.421 102 H HN 0.181 nan 8.280 nan 0.000 0.464 103 I N 2.912 123.501 120.570 0.032 0.000 2.194 103 I HA -0.342 3.828 4.170 0.000 0.000 0.246 103 I C 2.509 178.742 176.117 0.193 0.000 1.093 103 I CA 1.439 62.799 61.300 0.101 0.000 1.355 103 I CB -0.211 37.828 38.000 0.065 0.000 1.046 103 I HN 0.466 nan 8.210 nan 0.000 0.413 104 S N -0.102 115.791 115.700 0.321 0.000 2.355 104 S HA -0.165 4.305 4.470 0.000 0.000 0.222 104 S C 2.041 176.665 174.600 0.040 0.000 1.031 104 S CA 2.081 60.373 58.200 0.153 0.000 0.993 104 S CB -0.284 62.877 63.200 -0.066 0.000 0.859 104 S HN 0.431 nan 8.310 nan 0.000 0.453 105 T N 1.618 116.199 114.554 0.046 0.000 2.833 105 T HA -0.068 4.282 4.350 0.000 0.000 0.269 105 T C 1.846 176.507 174.700 -0.064 0.000 1.054 105 T CA 1.350 63.383 62.100 -0.111 0.000 1.135 105 T CB -0.300 68.462 68.868 -0.176 0.000 0.869 105 T HN 0.410 nan 8.240 nan 0.000 0.466 106 R N 1.235 121.743 120.500 0.013 0.000 2.127 106 R HA -0.108 4.232 4.340 0.000 0.000 0.238 106 R C 2.205 178.489 176.300 -0.027 0.000 1.134 106 R CA 1.301 57.398 56.100 -0.004 0.000 0.975 106 R CB -0.099 30.218 30.300 0.029 0.000 0.865 106 R HN 0.457 nan 8.270 nan 0.000 0.447 107 E N -0.310 119.877 120.200 -0.020 0.000 2.268 107 E HA -0.219 4.131 4.350 0.000 0.000 0.195 107 E C 1.791 178.365 176.600 -0.043 0.000 0.995 107 E CA 0.822 57.212 56.400 -0.017 0.000 0.836 107 E CB -0.073 29.623 29.700 -0.006 0.000 0.763 107 E HN 0.349 nan 8.360 nan 0.000 0.491 108 R N 0.644 121.067 120.500 -0.129 0.000 2.223 108 R HA 0.113 4.453 4.340 0.000 0.000 0.198 108 R C 2.395 178.590 176.300 -0.174 0.000 0.984 108 R CA -0.034 55.940 56.100 -0.210 0.000 1.018 108 R CB 0.076 30.108 30.300 -0.445 0.000 0.945 108 R HN 0.071 nan 8.270 nan 0.000 0.479 109 L N 0.902 122.025 121.223 -0.168 0.000 2.089 109 L HA -0.164 4.176 4.340 0.000 0.000 0.213 109 L C -0.734 176.025 176.870 -0.185 0.000 1.079 109 L CA 1.489 56.210 54.840 -0.197 0.000 0.758 109 L CB -1.276 40.693 42.059 -0.150 0.000 0.891 109 L HN 0.175 nan 8.230 nan 0.000 0.433 110 P HA -0.101 nan 4.420 nan 0.000 0.226 110 P C 0.694 177.662 177.300 -0.554 0.000 1.153 110 P CA 1.269 64.157 63.100 -0.353 0.000 0.777 110 P CB 0.086 31.539 31.700 -0.411 0.000 0.794 111 H N -2.456 116.573 119.070 -0.068 0.000 2.649 111 H HA 0.212 4.768 4.556 -0.000 0.000 0.258 111 H C 1.243 176.565 175.328 -0.010 0.000 1.165 111 H CA -0.508 55.528 56.048 -0.019 0.000 1.006 111 H CB 0.254 30.009 29.762 -0.011 0.000 1.743 111 H HN 0.004 nan 8.280 nan 0.000 0.609 112 L N 1.378 122.582 121.223 -0.031 0.000 2.013 112 L HA -0.178 4.162 4.340 0.000 0.000 0.212 112 L C 2.136 179.110 176.870 0.174 0.000 1.073 112 L CA 1.864 56.662 54.840 -0.071 0.000 0.753 112 L CB -0.335 41.436 42.059 -0.480 0.000 0.890 112 L HN 0.258 nan 8.230 nan 0.000 0.432 113 D N -1.053 119.483 120.400 0.226 0.000 2.097 113 D HA -0.227 4.413 4.640 0.000 0.000 0.197 113 D C 2.045 178.518 176.300 0.287 0.000 0.984 113 D CA 1.269 55.492 54.000 0.371 0.000 0.826 113 D CB 0.209 41.214 40.800 0.342 0.000 0.973 113 D HN 0.500 nan 8.370 nan 0.000 0.460 114 E N -0.642 119.692 120.200 0.223 0.000 2.077 114 E HA -0.183 4.167 4.350 0.000 0.000 0.193 114 E C 2.151 178.850 176.600 0.165 0.000 0.989 114 E CA 0.501 57.009 56.400 0.180 0.000 0.800 114 E CB -0.218 29.586 29.700 0.174 0.000 0.746 114 E HN 0.187 nan 8.360 nan 0.000 0.452 115 F N 0.135 120.085 119.950 0.001 0.000 2.069 115 F HA -0.254 4.274 4.527 0.001 0.000 0.298 115 F C 1.733 177.413 175.800 -0.199 0.000 1.113 115 F CA 1.710 59.611 58.000 -0.165 0.000 1.214 115 F CB -0.321 38.484 39.000 -0.324 0.000 0.978 115 F HN 0.088 nan 8.300 nan 0.000 0.474 116 Y N -0.269 120.192 120.300 0.268 0.000 2.420 116 Y HA 0.049 4.599 4.550 -0.000 0.000 0.292 116 Y C 2.567 178.627 175.900 0.267 0.000 1.119 116 Y CA 1.039 59.299 58.100 0.266 0.000 1.229 116 Y CB -0.719 38.017 38.460 0.460 0.000 1.026 116 Y HN 0.001 nan 8.280 nan 0.000 0.554 117 R N 0.529 121.220 120.500 0.318 0.000 2.073 117 R HA -0.215 4.125 4.340 0.000 0.000 0.234 117 R C 2.081 178.462 176.300 0.135 0.000 1.134 117 R CA 1.968 58.201 56.100 0.222 0.000 0.952 117 R CB -0.087 30.313 30.300 0.167 0.000 0.850 117 R HN 0.210 nan 8.270 nan 0.000 0.433 118 E N 0.702 120.938 120.200 0.059 0.000 2.046 118 E HA -0.141 4.209 4.350 0.000 0.000 0.190 118 E C 1.984 178.562 176.600 -0.038 0.000 0.982 118 E CA 1.033 57.429 56.400 -0.006 0.000 0.800 118 E CB -0.344 29.347 29.700 -0.015 0.000 0.756 118 E HN 0.361 nan 8.360 nan 0.000 0.449 119 L N -0.451 120.679 121.223 -0.154 0.000 2.013 119 L HA -0.187 4.153 4.340 0.000 0.000 0.212 119 L C 1.716 178.464 176.870 -0.203 0.000 1.073 119 L CA 1.503 56.175 54.840 -0.280 0.000 0.753 119 L CB -0.239 41.460 42.059 -0.600 0.000 0.890 119 L HN 0.223 nan 8.230 nan 0.000 0.432 120 F N -0.240 119.720 119.950 0.016 0.000 2.802 120 F HA -0.021 4.507 4.527 0.001 0.000 0.300 120 F C 2.390 178.170 175.800 -0.032 0.000 1.168 120 F CA 0.523 58.537 58.000 0.023 0.000 1.433 120 F CB -0.218 38.818 39.000 0.060 0.000 1.115 120 F HN -0.003 nan 8.300 nan 0.000 0.582 121 R N -1.110 119.399 120.500 0.015 0.000 2.240 121 R HA -0.000 4.340 4.340 0.000 0.000 0.203 121 R C 0.809 176.942 176.300 -0.278 0.000 1.011 121 R CA 0.687 56.698 56.100 -0.150 0.000 1.007 121 R CB -0.168 29.966 30.300 -0.276 0.000 0.911 121 R HN 0.329 nan 8.270 nan 0.000 0.468 122 H N -0.567 118.504 119.070 0.002 0.000 2.542 122 H HA 0.299 4.855 4.556 0.000 0.000 0.283 122 H C -0.035 175.281 175.328 -0.019 0.000 1.059 122 H CA 0.208 56.245 56.048 -0.018 0.000 1.162 122 H CB 0.435 30.166 29.762 -0.052 0.000 1.539 122 H HN 0.016 nan 8.280 nan 0.000 0.543 123 L N 1.348 122.617 121.223 0.077 0.000 2.350 123 L HA 0.411 4.751 4.340 0.000 0.000 0.260 123 L C -2.063 174.872 176.870 0.108 0.000 1.015 123 L CA -1.941 52.942 54.840 0.071 0.000 0.821 123 L CB 2.718 44.784 42.059 0.011 0.000 1.370 123 L HN -0.029 nan 8.230 nan 0.000 0.416 124 P HA 0.242 nan 4.420 nan 0.000 0.277 124 P C -1.227 176.144 177.300 0.118 0.000 1.271 124 P CA -0.740 62.411 63.100 0.085 0.000 0.795 124 P CB 0.606 32.342 31.700 0.059 0.000 1.101 125 R N 1.404 121.951 120.500 0.078 0.000 2.288 125 R HA 0.291 4.631 4.340 0.000 0.000 0.330 125 R C -1.752 174.584 176.300 0.059 0.000 1.069 125 R CA -1.590 54.547 56.100 0.061 0.000 0.941 125 R CB -0.931 29.382 30.300 0.021 0.000 0.998 125 R HN 0.477 nan 8.270 nan 0.000 0.452 126 P HA 0.191 nan 4.420 nan 0.000 0.282 126 P C -0.761 176.555 177.300 0.026 0.000 1.249 126 P CA -0.492 62.646 63.100 0.063 0.000 0.806 126 P CB 1.039 32.805 31.700 0.110 0.000 0.984 127 N N 1.603 120.314 118.700 0.018 0.000 2.626 127 N HA 0.257 4.997 4.740 0.000 0.000 0.242 127 N C -0.966 174.546 175.510 0.004 0.000 1.005 127 N CA 0.105 53.160 53.050 0.008 0.000 0.905 127 N CB 0.610 39.101 38.487 0.006 0.000 1.128 127 N HN 0.417 nan 8.380 nan 0.000 0.512 128 T N 0.750 115.303 114.554 -0.001 0.000 0.862 128 T HA -0.139 4.212 4.350 0.000 0.000 0.744 128 T C -0.661 174.012 174.700 -0.046 0.000 0.985 128 T CA -0.163 61.927 62.100 -0.017 0.000 3.926 128 T CB -0.934 67.926 68.868 -0.013 0.000 2.226 128 T HN 0.457 nan 8.240 nan 0.000 0.399 129 L N 3.851 125.006 121.223 -0.115 0.000 2.343 129 L HA 0.735 5.075 4.340 0.000 0.000 0.278 129 L C 0.192 176.865 176.870 -0.329 0.000 0.996 129 L CA -0.894 53.818 54.840 -0.213 0.000 0.831 129 L CB 1.115 42.996 42.059 -0.297 0.000 1.232 129 L HN 0.677 nan 8.230 nan 0.000 0.413 130 R N 3.285 123.659 120.500 -0.210 0.000 2.294 130 R HA 0.324 4.664 4.340 0.000 0.000 0.319 130 R C -1.289 174.916 176.300 -0.159 0.000 0.984 130 R CA -0.494 55.508 56.100 -0.163 0.000 0.861 130 R CB 1.129 31.380 30.300 -0.081 0.000 1.104 130 R HN 0.540 nan 8.270 nan 0.000 0.451 131 D N 5.481 125.810 120.400 -0.118 0.000 2.454 131 D HA 0.234 4.875 4.640 0.000 0.000 0.247 131 D C -0.717 175.587 176.300 0.006 0.000 1.129 131 D CA -0.391 53.592 54.000 -0.029 0.000 0.877 131 D CB 0.792 41.651 40.800 0.098 0.000 1.082 131 D HN 0.459 nan 8.370 nan 0.000 0.537 132 L N 2.047 123.256 121.223 -0.023 0.000 2.375 132 L HA 0.531 4.871 4.340 0.000 0.000 0.271 132 L C 1.251 178.103 176.870 -0.030 0.000 1.107 132 L CA -0.949 53.878 54.840 -0.022 0.000 0.806 132 L CB 1.292 43.328 42.059 -0.039 0.000 1.146 132 L HN 0.583 nan 8.230 nan 0.000 0.447 133 A N 1.218 124.029 122.820 -0.015 0.000 2.704 133 A HA -0.247 4.073 4.320 0.000 0.000 0.299 133 A C 1.577 179.132 177.584 -0.047 0.000 1.507 133 A CA 0.821 52.846 52.037 -0.019 0.000 0.776 133 A CB -2.129 16.846 19.000 -0.042 0.000 1.027 133 A HN 1.133 nan 8.150 nan 0.000 0.475 134 C N -2.035 117.254 119.300 -0.019 0.000 2.410 134 C HA 0.345 4.805 4.460 0.000 0.000 0.281 134 C C 2.502 177.421 174.990 -0.118 0.000 1.318 134 C CA 0.621 59.622 59.018 -0.028 0.000 1.776 134 C CB -1.801 25.966 27.740 0.046 0.000 1.942 134 C HN 2.716 nan 8.230 nan 0.000 0.508 135 G N 1.105 109.818 108.800 -0.146 0.000 2.582 135 G HA2 -0.297 3.663 3.960 0.000 0.000 0.288 135 G HA3 -0.297 3.663 3.960 0.000 0.000 0.288 135 G C 0.171 174.947 174.900 -0.206 0.000 1.247 135 G CA 0.450 45.316 45.100 -0.390 0.000 0.972 135 G HN 0.801 nan 8.290 nan 0.000 0.557 136 L N 1.790 122.854 121.223 -0.265 0.000 2.700 136 L HA 0.189 4.529 4.340 0.000 0.000 0.234 136 L C 2.374 179.199 176.870 -0.075 0.000 1.156 136 L CA 0.505 55.313 54.840 -0.052 0.000 0.946 136 L CB -0.331 41.774 42.059 0.076 0.000 1.216 136 L HN 0.699 nan 8.230 nan 0.000 0.493 137 N N 1.631 120.269 118.700 -0.104 0.000 2.137 137 N HA -0.167 4.573 4.740 0.000 0.000 0.190 137 N C -0.829 174.675 175.510 -0.010 0.000 1.017 137 N CA 1.263 54.293 53.050 -0.034 0.000 0.859 137 N CB -0.226 38.269 38.487 0.015 0.000 1.002 137 N HN 0.194 nan 8.380 nan 0.000 0.428 138 P HA -0.083 nan 4.420 nan 0.000 0.219 138 P C 1.278 178.376 177.300 -0.335 0.000 1.146 138 P CA 0.693 63.587 63.100 -0.343 0.000 0.808 138 P CB -0.012 31.418 31.700 -0.450 0.000 0.779 139 L N -1.770 119.345 121.223 -0.181 0.000 2.362 139 L HA -0.037 4.304 4.340 0.000 0.000 0.219 139 L C 1.361 178.255 176.870 0.040 0.000 1.134 139 L CA 0.600 55.382 54.840 -0.097 0.000 0.807 139 L CB -1.369 40.669 42.059 -0.034 0.000 0.927 139 L HN -0.118 nan 8.230 nan 0.000 0.447 140 A N -1.969 120.853 122.820 0.004 0.000 2.257 140 A HA 0.691 5.011 4.320 0.000 0.000 0.289 140 A C 0.905 178.552 177.584 0.104 0.000 1.095 140 A CA 0.377 52.477 52.037 0.105 0.000 0.836 140 A CB 0.891 19.877 19.000 -0.022 0.000 1.111 140 A HN 0.323 nan 8.150 nan 0.000 0.497 141 A N -1.050 121.890 122.820 0.201 0.000 3.561 141 A HA 0.036 4.356 4.320 0.000 0.000 0.203 141 A C -1.568 176.045 177.584 0.047 0.000 1.306 141 A CA 0.650 52.707 52.037 0.034 0.000 1.194 141 A CB -1.551 17.413 19.000 -0.060 0.000 0.807 141 A HN 0.504 nan 8.150 nan 0.000 0.394 142 P HA -0.029 nan 4.420 nan 0.000 0.230 142 P C 0.509 177.710 177.300 -0.165 0.000 1.158 142 P CA 0.758 63.768 63.100 -0.150 0.000 0.769 142 P CB 0.046 31.534 31.700 -0.354 0.000 0.807 146 L N 0.734 121.783 121.223 -0.290 0.000 2.467 146 L HA 0.317 4.657 4.340 0.000 0.000 0.270 146 L C -1.627 175.156 176.870 -0.146 0.000 1.205 146 L CA -1.526 53.157 54.840 -0.261 0.000 0.828 146 L CB 0.277 42.244 42.059 -0.153 0.000 1.101 146 L HN -0.010 nan 8.230 nan 0.000 0.479 147 P HA 0.034 nan 4.420 nan 0.000 0.269 147 P C 0.154 177.426 177.300 -0.048 0.000 1.215 147 P CA -0.105 62.955 63.100 -0.067 0.000 0.780 147 P CB 0.812 32.484 31.700 -0.045 0.000 0.898 148 A N 2.474 125.271 122.820 -0.039 0.000 1.917 148 A HA -0.220 4.100 4.320 0.000 0.000 0.219 148 A C 1.761 179.336 177.584 -0.015 0.000 1.182 148 A CA 1.597 53.616 52.037 -0.029 0.000 0.633 148 A CB -0.788 18.196 19.000 -0.027 0.000 0.819 148 A HN 0.541 nan 8.150 nan 0.000 0.448 149 E N 0.075 120.267 120.200 -0.012 0.000 2.371 149 E HA 0.001 4.351 4.350 0.000 0.000 0.194 149 E C 0.248 176.851 176.600 0.006 0.000 1.012 149 E CA 0.294 56.692 56.400 -0.004 0.000 0.860 149 E CB -0.664 29.032 29.700 -0.006 0.000 0.811 149 E HN 0.494 nan 8.360 nan 0.000 0.502 150 T N 1.801 116.358 114.554 0.005 0.000 2.849 150 T HA 0.026 4.376 4.350 0.000 0.000 0.289 150 T C 0.329 175.058 174.700 0.048 0.000 1.010 150 T CA 0.177 62.287 62.100 0.017 0.000 1.161 150 T CB 0.845 69.718 68.868 0.008 0.000 0.989 150 T HN -0.210 nan 8.240 nan 0.000 0.523 151 V N 4.842 124.782 119.914 0.044 0.000 2.383 151 V HA 0.222 4.342 4.120 0.000 0.000 0.275 151 V C -0.307 175.847 176.094 0.099 0.000 1.036 151 V CA -0.804 61.540 62.300 0.072 0.000 0.889 151 V CB 0.542 32.386 31.823 0.036 0.000 0.985 151 V HN 0.789 nan 8.190 nan 0.000 0.459 152 Y N 5.645 125.978 120.300 0.055 0.000 2.383 152 Y HA 0.537 5.087 4.550 -0.001 0.000 0.344 152 Y C -0.191 175.749 175.900 0.067 0.000 0.986 152 Y CA -0.559 57.574 58.100 0.055 0.000 1.175 152 Y CB 0.967 39.453 38.460 0.043 0.000 1.152 152 Y HN 0.527 nan 8.280 nan 0.000 0.511 153 I N 6.233 126.842 120.570 0.065 0.000 2.330 153 I HA 0.477 4.647 4.170 0.000 0.000 0.286 153 I C -0.170 176.018 176.117 0.119 0.000 1.025 153 I CA -0.166 61.193 61.300 0.098 0.000 1.197 153 I CB 0.992 39.001 38.000 0.014 0.000 1.358 153 I HN 0.628 nan 8.210 nan 0.000 0.467 154 A N 4.797 127.744 122.820 0.212 0.000 2.365 154 A HA 0.959 5.279 4.320 0.000 0.000 0.318 154 A C -0.343 177.299 177.584 0.098 0.000 1.091 154 A CA -0.393 51.755 52.037 0.185 0.000 0.763 154 A CB 1.356 20.510 19.000 0.257 0.000 1.248 154 A HN 0.668 nan 8.150 nan 0.000 0.442 155 S N 0.921 116.662 115.700 0.068 0.000 2.550 155 S HA 0.817 5.287 4.470 0.000 0.000 0.270 155 S C -1.282 173.341 174.600 0.039 0.000 1.145 155 S CA -0.608 57.620 58.200 0.045 0.000 0.852 155 S CB 2.206 65.425 63.200 0.032 0.000 1.119 155 S HN 0.803 nan 8.310 nan 0.000 0.465 156 D N -0.442 119.983 120.400 0.042 0.000 2.921 156 D HA 0.426 5.066 4.640 0.000 0.000 0.329 156 D C -0.519 175.807 176.300 0.043 0.000 1.293 156 D CA -0.503 53.529 54.000 0.055 0.000 0.964 156 D CB 1.676 42.529 40.800 0.090 0.000 1.435 156 D HN 0.432 nan 8.370 nan 0.000 0.548 157 I N 0.851 121.452 120.570 0.052 0.000 3.875 157 I HA 0.175 4.345 4.170 0.000 0.000 0.329 157 I C -0.376 175.679 176.117 -0.103 0.000 1.295 157 I CA 0.349 61.639 61.300 -0.017 0.000 1.129 157 I CB -0.057 37.935 38.000 -0.012 0.000 1.008 157 I HN 0.190 nan 8.210 nan 0.000 0.413 158 D N -0.991 119.388 120.400 -0.035 0.000 2.629 158 D HA 0.520 5.160 4.640 0.000 0.000 0.250 158 D C 1.003 177.319 176.300 0.026 0.000 1.126 158 D CA -0.055 53.916 54.000 -0.050 0.000 0.852 158 D CB 1.701 42.518 40.800 0.027 0.000 1.335 158 D HN 0.022 nan 8.370 nan 0.000 0.518 159 A N 3.997 126.823 122.820 0.011 0.000 1.902 159 A HA -0.156 4.164 4.320 0.000 0.000 0.217 159 A C 1.985 179.580 177.584 0.018 0.000 1.181 159 A CA 1.168 53.215 52.037 0.017 0.000 0.623 159 A CB -0.227 18.782 19.000 0.014 0.000 0.818 159 A HN 0.671 nan 8.150 nan 0.000 0.443 160 R N -1.038 119.486 120.500 0.040 0.000 2.075 160 R HA -0.005 4.335 4.340 0.000 0.000 0.232 160 R C 2.251 178.463 176.300 -0.147 0.000 1.126 160 R CA 1.296 57.398 56.100 0.003 0.000 0.963 160 R CB -0.522 29.857 30.300 0.132 0.000 0.858 160 R HN 0.592 nan 8.270 nan 0.000 0.435 161 L N 0.721 121.948 121.223 0.005 0.000 1.994 161 L HA -0.178 4.162 4.340 0.000 0.000 0.208 161 L C 2.127 179.000 176.870 0.004 0.000 1.071 161 L CA 1.378 56.231 54.840 0.022 0.000 0.745 161 L CB -0.209 42.013 42.059 0.270 0.000 0.892 161 L HN -0.051 nan 8.230 nan 0.000 0.431 162 V N 0.317 120.246 119.914 0.024 0.000 2.343 162 V HA -0.220 3.900 4.120 0.000 0.000 0.247 162 V C 2.638 178.711 176.094 -0.035 0.000 1.051 162 V CA 1.834 64.137 62.300 0.005 0.000 1.036 162 V CB -1.384 30.452 31.823 0.022 0.000 0.654 162 V HN 0.688 nan 8.190 nan 0.000 0.451 163 G N -1.014 107.763 108.800 -0.038 0.000 2.432 163 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 163 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 163 G C 1.516 176.375 174.900 -0.069 0.000 1.135 163 G CA 0.947 46.022 45.100 -0.041 0.000 0.767 163 G HN 0.525 nan 8.290 nan 0.000 0.550 164 F N 1.051 120.821 119.950 -0.299 0.000 2.234 164 F HA 0.093 4.620 4.527 -0.000 0.000 0.296 164 F C 2.480 178.157 175.800 -0.206 0.000 1.089 164 F CA 0.637 58.435 58.000 -0.336 0.000 1.343 164 F CB -0.170 38.392 39.000 -0.731 0.000 1.040 164 F HN -0.012 nan 8.300 nan 0.000 0.498 165 V N 0.595 120.309 119.914 -0.335 0.000 2.407 165 V HA -0.278 3.842 4.120 0.000 0.000 0.248 165 V C 2.374 178.215 176.094 -0.421 0.000 1.055 165 V CA 2.277 64.343 62.300 -0.390 0.000 1.049 165 V CB -0.651 31.064 31.823 -0.181 0.000 0.662 165 V HN 0.416 nan 8.190 nan 0.000 0.455 166 D N -0.069 120.163 120.400 -0.281 0.000 2.097 166 D HA -0.184 4.456 4.640 0.000 0.000 0.197 166 D C 2.109 178.246 176.300 -0.273 0.000 0.984 166 D CA 1.522 55.385 54.000 -0.228 0.000 0.826 166 D CB 0.136 40.933 40.800 -0.005 0.000 0.973 166 D HN 0.594 nan 8.370 nan 0.000 0.460 167 E N 0.441 120.497 120.200 -0.239 0.000 2.077 167 E HA -0.145 4.205 4.350 0.000 0.000 0.193 167 E C 2.165 178.592 176.600 -0.289 0.000 0.989 167 E CA 0.979 57.262 56.400 -0.195 0.000 0.800 167 E CB -0.089 29.534 29.700 -0.128 0.000 0.746 167 E HN 0.260 nan 8.360 nan 0.000 0.452 168 A N 1.247 123.772 122.820 -0.492 0.000 1.877 168 A HA -0.171 4.149 4.320 0.000 0.000 0.216 168 A C 2.211 179.579 177.584 -0.359 0.000 1.186 168 A CA 1.154 52.916 52.037 -0.458 0.000 0.620 168 A CB -0.695 17.924 19.000 -0.636 0.000 0.822 168 A HN 0.139 nan 8.150 nan 0.000 0.443 169 L N -0.824 120.108 121.223 -0.485 0.000 2.083 169 L HA -0.155 4.185 4.340 0.000 0.000 0.209 169 L C 2.754 179.437 176.870 -0.313 0.000 1.083 169 L CA 1.645 56.172 54.840 -0.522 0.000 0.752 169 L CB -0.835 40.639 42.059 -0.975 0.000 0.899 169 L HN 0.343 nan 8.230 nan 0.000 0.433 170 T N -0.896 113.524 114.554 -0.223 0.000 2.746 170 T HA -0.179 4.171 4.350 0.000 0.000 0.267 170 T C 2.031 176.711 174.700 -0.033 0.000 1.039 170 T CA 1.195 63.307 62.100 0.019 0.000 1.142 170 T CB -0.100 68.804 68.868 0.060 0.000 0.866 170 T HN 0.132 nan 8.240 nan 0.000 0.444 171 R N 0.780 121.232 120.500 -0.080 0.000 2.148 171 R HA 0.170 4.510 4.340 0.000 0.000 0.227 171 R C 1.933 178.196 176.300 -0.060 0.000 1.103 171 R CA 0.711 56.775 56.100 -0.060 0.000 0.983 171 R CB -0.524 29.737 30.300 -0.064 0.000 0.874 171 R HN 0.384 nan 8.270 nan 0.000 0.451 172 L N -0.192 120.979 121.223 -0.087 0.000 2.591 172 L HA 0.146 4.486 4.340 0.000 0.000 0.228 172 L C -0.220 176.616 176.870 -0.056 0.000 1.133 172 L CA -0.113 54.679 54.840 -0.080 0.000 0.880 172 L CB -0.311 41.682 42.059 -0.108 0.000 1.033 172 L HN 0.223 nan 8.230 nan 0.000 0.450 173 N N -0.293 118.388 118.700 -0.033 0.000 2.740 173 N HA -0.151 4.589 4.740 0.000 0.000 0.248 173 N C -0.813 174.704 175.510 0.011 0.000 1.062 173 N CA 0.342 53.391 53.050 -0.003 0.000 0.704 173 N CB -1.054 37.425 38.487 -0.014 0.000 0.968 173 N HN -0.001 nan 8.380 nan 0.000 0.547 174 V N 0.714 120.645 119.914 0.028 0.000 2.350 174 V HA 0.376 4.496 4.120 0.000 0.000 0.276 174 V C -1.856 174.345 176.094 0.178 0.000 1.028 174 V CA -1.604 60.727 62.300 0.052 0.000 0.860 174 V CB 1.652 33.459 31.823 -0.027 0.000 0.990 174 V HN 0.009 nan 8.190 nan 0.000 0.453 175 P HA 0.186 nan 4.420 nan 0.000 0.262 175 P C -0.855 176.553 177.300 0.180 0.000 1.182 175 P CA 0.563 63.717 63.100 0.090 0.000 0.761 175 P CB 0.099 31.826 31.700 0.045 0.000 0.795 176 H N 0.121 119.209 119.070 0.030 0.000 2.967 176 H HA 0.735 5.291 4.556 0.000 0.000 0.318 176 H C -1.226 174.122 175.328 0.033 0.000 1.375 176 H CA -1.146 54.936 56.048 0.057 0.000 1.132 176 H CB 1.343 31.129 29.762 0.040 0.000 1.848 176 H HN 0.164 nan 8.280 nan 0.000 0.524 177 R N 1.188 121.758 120.500 0.117 0.000 2.548 177 R HA 0.504 4.844 4.340 0.000 0.000 0.280 177 R C -1.625 174.762 176.300 0.145 0.000 1.061 177 R CA -0.560 55.569 56.100 0.049 0.000 0.915 177 R CB 2.640 32.948 30.300 0.012 0.000 1.210 177 R HN 0.901 nan 8.270 nan 0.000 0.442 178 T N 2.322 116.950 114.554 0.123 0.000 2.876 178 T HA 0.630 4.980 4.350 0.000 0.000 0.289 178 T C -1.254 173.479 174.700 0.056 0.000 1.014 178 T CA -0.514 61.648 62.100 0.104 0.000 0.986 178 T CB 1.192 70.126 68.868 0.109 0.000 1.021 178 T HN 0.685 nan 8.240 nan 0.000 0.458 179 N N 0.590 119.317 118.700 0.045 0.000 2.610 179 N HA 0.562 5.302 4.740 0.000 0.000 0.264 179 N C -1.581 173.944 175.510 0.025 0.000 1.348 179 N CA -0.699 52.368 53.050 0.029 0.000 0.819 179 N CB 1.869 40.369 38.487 0.023 0.000 1.521 179 N HN 0.294 nan 8.380 nan 0.000 0.497 180 V N 0.974 120.899 119.914 0.017 0.000 2.348 180 V HA 0.789 4.909 4.120 0.000 0.000 0.270 180 V C -0.451 175.648 176.094 0.009 0.000 1.037 180 V CA -0.316 61.991 62.300 0.012 0.000 0.872 180 V CB 0.203 32.028 31.823 0.005 0.000 1.002 180 V HN 0.802 nan 8.190 nan 0.000 0.464 181 A N 3.700 126.527 122.820 0.010 0.000 2.422 181 A HA 0.651 4.971 4.320 0.000 0.000 0.302 181 A C -0.985 176.603 177.584 0.007 0.000 1.041 181 A CA -0.605 51.437 52.037 0.008 0.000 0.708 181 A CB 1.540 20.545 19.000 0.009 0.000 1.257 181 A HN 0.655 nan 8.150 nan 0.000 0.414 182 D N 2.831 123.233 120.400 0.005 0.000 2.317 182 D HA 0.299 4.939 4.640 0.000 0.000 0.234 182 D C 0.939 177.243 176.300 0.007 0.000 1.112 182 D CA -0.317 53.687 54.000 0.006 0.000 0.840 182 D CB 1.065 41.867 40.800 0.003 0.000 1.078 182 D HN 0.489 nan 8.370 nan 0.000 0.486 183 L N 3.391 124.618 121.223 0.007 0.000 2.263 183 L HA -0.152 4.188 4.340 0.000 0.000 0.216 183 L C 1.947 178.822 176.870 0.008 0.000 1.111 183 L CA 0.778 55.620 54.840 0.003 0.000 0.773 183 L CB -0.067 41.990 42.059 -0.004 0.000 0.906 183 L HN 0.486 nan 8.230 nan 0.000 0.439 184 L N -1.277 119.953 121.223 0.012 0.000 2.591 184 L HA 0.025 4.366 4.340 0.000 0.000 0.228 184 L C 1.438 178.316 176.870 0.014 0.000 1.133 184 L CA 0.364 55.214 54.840 0.016 0.000 0.880 184 L CB -0.043 42.029 42.059 0.020 0.000 1.033 184 L HN 0.329 nan 8.230 nan 0.000 0.450 185 E N -1.834 118.372 120.200 0.010 0.000 2.820 185 E HA 0.080 4.430 4.350 0.000 0.000 0.210 185 E C -0.090 176.515 176.600 0.007 0.000 1.005 185 E CA -0.360 56.045 56.400 0.009 0.000 1.678 185 E CB 0.746 30.450 29.700 0.007 0.000 2.013 185 E HN 0.282 nan 8.360 nan 0.000 1.011 186 D N 2.004 122.407 120.400 0.006 0.000 2.362 186 D HA 0.101 4.741 4.640 0.000 0.000 0.238 186 D C 0.185 176.487 176.300 0.004 0.000 1.212 186 D CA 0.417 54.420 54.000 0.005 0.000 0.902 186 D CB 0.802 41.604 40.800 0.004 0.000 1.180 186 D HN -0.067 nan 8.370 nan 0.000 0.445 187 R N 0.560 121.062 120.500 0.004 0.000 2.539 187 R HA 0.286 4.626 4.340 0.000 0.000 0.275 187 R C 0.386 176.687 176.300 0.002 0.000 1.077 187 R CA -0.129 55.973 56.100 0.003 0.000 1.097 187 R CB 0.717 31.019 30.300 0.003 0.000 1.018 187 R HN 0.341 nan 8.270 nan 0.000 0.483 188 L N 2.005 123.229 121.223 0.001 0.000 3.333 188 L HA 0.103 4.444 4.340 0.000 0.000 0.299 188 L C 0.645 177.514 176.870 -0.001 0.000 1.256 188 L CA -0.111 54.727 54.840 -0.002 0.000 1.037 188 L CB 0.415 42.472 42.059 -0.004 0.000 1.423 188 L HN 0.739 nan 8.230 nan 0.000 0.605 189 D N 0.158 120.558 120.400 0.001 0.000 2.347 189 D HA -0.142 4.498 4.640 0.000 0.000 0.213 189 D C 0.665 176.965 176.300 -0.000 0.000 0.985 189 D CA -0.005 53.996 54.000 0.001 0.000 0.879 189 D CB 0.333 41.134 40.800 0.003 0.000 0.919 189 D HN 0.458 nan 8.370 nan 0.000 0.526 190 E N 1.967 122.166 120.200 -0.002 0.000 2.415 190 E HA 0.100 4.450 4.350 0.000 0.000 0.263 190 E C -2.289 174.308 176.600 -0.005 0.000 0.995 190 E CA -1.611 54.787 56.400 -0.003 0.000 0.915 190 E CB 0.715 30.413 29.700 -0.003 0.000 0.951 190 E HN -0.059 nan 8.360 nan 0.000 0.449 191 P HA 0.152 nan 4.420 nan 0.000 0.271 191 P C -1.546 175.749 177.300 -0.008 0.000 1.218 191 P CA 0.033 63.130 63.100 -0.004 0.000 0.780 191 P CB 1.258 32.957 31.700 -0.002 0.000 0.901 192 A N 2.052 124.866 122.820 -0.010 0.000 2.532 192 A HA 0.311 4.631 4.320 0.000 0.000 0.296 192 A C 0.472 178.049 177.584 -0.012 0.000 1.058 192 A CA -0.502 51.525 52.037 -0.017 0.000 0.729 192 A CB 0.748 19.730 19.000 -0.030 0.000 1.285 192 A HN 0.399 nan 8.150 nan 0.000 0.396 193 D N 0.331 120.728 120.400 -0.006 0.000 2.117 193 D HA -0.007 4.633 4.640 0.000 0.000 0.197 193 D C 0.530 176.831 176.300 0.002 0.000 0.987 193 D CA 1.998 56.001 54.000 0.005 0.000 0.829 193 D CB 0.176 40.987 40.800 0.018 0.000 0.961 193 D HN 0.310 nan 8.370 nan 0.000 0.460 194 V N 0.003 119.912 119.914 -0.009 0.000 2.760 194 V HA 0.328 4.448 4.120 0.000 0.000 0.309 194 V C -0.205 175.858 176.094 -0.052 0.000 1.077 194 V CA -0.637 61.649 62.300 -0.022 0.000 0.910 194 V CB 2.460 34.281 31.823 -0.004 0.000 1.008 194 V HN -0.157 nan 8.190 nan 0.000 0.424 195 T N 5.616 120.135 114.554 -0.059 0.000 2.841 195 T HA 0.679 5.029 4.350 0.000 0.000 0.283 195 T C -0.634 174.019 174.700 -0.080 0.000 1.000 195 T CA -0.359 61.699 62.100 -0.071 0.000 0.977 195 T CB 1.116 69.948 68.868 -0.060 0.000 0.979 195 T HN 0.381 nan 8.240 nan 0.000 0.446 196 L N 3.879 125.055 121.223 -0.078 0.000 2.307 196 L HA 0.577 4.917 4.340 0.000 0.000 0.284 196 L C -0.408 176.412 176.870 -0.083 0.000 1.023 196 L CA -0.733 54.067 54.840 -0.067 0.000 0.810 196 L CB 1.259 43.311 42.059 -0.012 0.000 1.231 196 L HN 0.420 nan 8.230 nan 0.000 0.423 197 L N 5.542 126.692 121.223 -0.122 0.000 2.556 197 L HA 0.400 4.740 4.340 0.000 0.000 0.243 197 L C -0.616 176.124 176.870 -0.216 0.000 1.331 197 L CA -0.201 54.539 54.840 -0.166 0.000 0.927 197 L CB 0.770 42.707 42.059 -0.204 0.000 1.219 197 L HN 0.506 nan 8.230 nan 0.000 0.490 198 L N 2.930 124.055 121.223 -0.163 0.000 2.313 198 L HA 0.261 4.601 4.340 0.000 0.000 0.282 198 L C 0.652 177.377 176.870 -0.241 0.000 1.092 198 L CA -0.591 54.142 54.840 -0.178 0.000 0.831 198 L CB 0.394 42.395 42.059 -0.096 0.000 1.159 198 L HN 0.486 nan 8.230 nan 0.000 0.442 199 K N 1.661 121.874 120.400 -0.313 0.000 3.311 199 K HA -0.218 4.102 4.320 0.000 0.000 0.270 199 K C 0.409 176.851 176.600 -0.264 0.000 0.927 199 K CA 0.641 56.745 56.287 -0.305 0.000 0.706 199 K CB -1.320 31.053 32.500 -0.211 0.000 1.418 199 K HN 0.823 nan 8.250 nan 0.000 0.459 200 T N -0.635 113.740 114.554 -0.299 0.000 3.058 200 T HA 0.077 4.427 4.350 0.000 0.000 0.247 200 T C 1.593 176.200 174.700 -0.155 0.000 0.987 200 T CA -0.105 61.880 62.100 -0.192 0.000 1.062 200 T CB 0.088 68.856 68.868 -0.168 0.000 1.048 200 T HN 0.078 nan 8.240 nan 0.000 0.468 201 L N 1.861 122.932 121.223 -0.253 0.000 2.021 201 L HA -0.073 4.267 4.340 0.000 0.000 0.215 201 L C -0.861 176.023 176.870 0.023 0.000 1.074 201 L CA 2.256 57.020 54.840 -0.128 0.000 0.760 201 L CB -1.367 40.587 42.059 -0.176 0.000 0.889 201 L HN 0.195 nan 8.230 nan 0.000 0.433 202 P HA -0.173 nan 4.420 nan 0.000 0.216 202 P C 2.012 179.392 177.300 0.135 0.000 1.150 202 P CA 1.407 64.590 63.100 0.139 0.000 0.837 202 P CB -0.110 31.649 31.700 0.099 0.000 0.786 203 C N -1.388 117.974 119.300 0.103 0.000 2.446 203 C HA -0.048 4.412 4.460 0.000 0.000 0.277 203 C C 2.555 177.605 174.990 0.099 0.000 1.275 203 C CA 0.578 59.673 59.018 0.129 0.000 1.727 203 C CB -1.821 26.012 27.740 0.156 0.000 2.010 203 C HN 0.095 nan 8.230 nan 0.000 0.486 204 L N 0.361 121.624 121.223 0.067 0.000 2.056 204 L HA -0.091 4.249 4.340 0.000 0.000 0.207 204 L C 2.807 179.724 176.870 0.078 0.000 1.078 204 L CA 1.351 56.226 54.840 0.059 0.000 0.749 204 L CB -0.826 41.252 42.059 0.031 0.000 0.901 204 L HN 0.299 nan 8.230 nan 0.000 0.433 205 E N -0.068 120.192 120.200 0.100 0.000 2.118 205 E HA -0.183 4.167 4.350 0.000 0.000 0.195 205 E C 2.175 178.837 176.600 0.103 0.000 0.992 205 E CA 1.777 58.247 56.400 0.117 0.000 0.804 205 E CB -0.419 29.376 29.700 0.158 0.000 0.741 205 E HN 0.450 nan 8.360 nan 0.000 0.458 206 T N 1.599 116.217 114.554 0.106 0.000 2.788 206 T HA -0.152 4.198 4.350 0.000 0.000 0.268 206 T C 1.898 176.642 174.700 0.073 0.000 1.044 206 T CA 1.307 63.462 62.100 0.093 0.000 1.139 206 T CB -0.088 68.841 68.868 0.101 0.000 0.867 206 T HN 0.267 nan 8.240 nan 0.000 0.454 207 Q N 0.185 120.028 119.800 0.071 0.000 2.137 207 Q HA 0.127 4.467 4.340 0.000 0.000 0.198 207 Q C 1.159 177.188 176.000 0.049 0.000 0.960 207 Q CA 0.627 56.463 55.803 0.055 0.000 0.847 207 Q CB 0.308 29.078 28.738 0.054 0.000 0.915 207 Q HN 0.419 nan 8.270 nan 0.000 0.448 208 Q N 0.472 120.306 119.800 0.057 0.000 2.444 208 Q HA 0.182 4.522 4.340 0.000 0.000 0.239 208 Q C -1.410 174.629 176.000 0.065 0.000 0.853 208 Q CA -0.342 55.493 55.803 0.053 0.000 0.856 208 Q CB 1.420 30.185 28.738 0.046 0.000 1.413 208 Q HN 0.060 nan 8.270 nan 0.000 0.437 209 R N 1.726 122.265 120.500 0.064 0.000 2.504 209 R HA 0.114 4.455 4.340 0.000 0.000 0.291 209 R C 0.866 177.215 176.300 0.082 0.000 0.974 209 R CA 2.258 58.403 56.100 0.075 0.000 1.077 209 R CB -0.001 30.336 30.300 0.061 0.000 0.926 209 R HN 0.986 nan 8.270 nan 0.000 0.407 210 G N 1.997 110.863 108.800 0.110 0.000 2.253 210 G HA2 -0.405 3.555 3.960 0.000 0.000 0.251 210 G HA3 -0.405 3.555 3.960 0.000 0.000 0.251 210 G C 0.901 175.884 174.900 0.139 0.000 0.998 210 G CA 0.756 45.934 45.100 0.129 0.000 0.621 210 G HN 0.777 nan 8.290 nan 0.000 0.524 211 S N 0.726 116.488 115.700 0.104 0.000 2.387 211 S HA 0.030 4.500 4.470 0.000 0.000 0.230 211 S C 2.604 177.254 174.600 0.082 0.000 1.035 211 S CA 2.032 60.282 58.200 0.083 0.000 1.014 211 S CB -1.165 62.071 63.200 0.060 0.000 0.836 211 S HN 1.815 nan 8.310 nan 0.000 0.466 212 G N 0.589 109.447 108.800 0.097 0.000 2.553 212 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 212 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 212 G C 1.059 175.947 174.900 -0.020 0.000 1.195 212 G CA 1.016 46.139 45.100 0.039 0.000 0.779 212 G HN 0.675 nan 8.290 nan 0.000 0.577 213 W N 1.081 122.421 121.300 0.068 0.000 2.519 213 W HA 0.208 4.866 4.660 -0.002 0.000 0.266 213 W C 2.736 179.268 176.519 0.021 0.000 1.253 213 W CA 0.773 58.142 57.345 0.039 0.000 1.274 213 W CB 0.191 29.651 29.460 0.000 0.000 1.114 213 W HN 0.342 nan 8.180 nan 0.000 0.596 214 E N -0.241 120.080 120.200 0.201 0.000 2.110 214 E HA -0.193 4.157 4.350 0.000 0.000 0.193 214 E C 2.084 178.728 176.600 0.073 0.000 0.988 214 E CA 1.465 57.940 56.400 0.124 0.000 0.804 214 E CB -0.438 29.316 29.700 0.090 0.000 0.745 214 E HN 0.089 nan 8.360 nan 0.000 0.458 215 V N 1.584 121.520 119.914 0.037 0.000 2.270 215 V HA -0.254 3.866 4.120 0.000 0.000 0.245 215 V C 2.265 178.348 176.094 -0.020 0.000 1.043 215 V CA 1.529 63.827 62.300 -0.003 0.000 1.014 215 V CB -0.377 31.427 31.823 -0.032 0.000 0.645 215 V HN 0.266 nan 8.190 nan 0.000 0.447 216 I N 0.198 120.731 120.570 -0.063 0.000 2.248 216 I HA -0.293 3.877 4.170 0.000 0.000 0.248 216 I C 2.246 178.371 176.117 0.014 0.000 1.107 216 I CA 1.741 62.987 61.300 -0.090 0.000 1.373 216 I CB -0.522 37.305 38.000 -0.290 0.000 1.055 216 I HN 0.368 nan 8.210 nan 0.000 0.418 217 D N 0.858 121.309 120.400 0.084 0.000 2.123 217 D HA -0.099 4.541 4.640 0.000 0.000 0.200 217 D C 2.168 178.500 176.300 0.053 0.000 0.976 217 D CA 1.544 55.603 54.000 0.097 0.000 0.831 217 D CB -0.035 40.840 40.800 0.125 0.000 0.974 217 D HN 0.539 nan 8.370 nan 0.000 0.469 218 I N -1.310 119.283 120.570 0.039 0.000 2.852 218 I HA 0.010 4.180 4.170 0.000 0.000 0.264 218 I C 0.618 176.742 176.117 0.012 0.000 1.179 218 I CA 0.016 61.331 61.300 0.024 0.000 1.480 218 I CB -0.154 37.859 38.000 0.022 0.000 1.111 218 I HN -0.355 nan 8.210 nan 0.000 0.441 219 V N 4.406 124.322 119.914 0.003 0.000 2.506 219 V HA -0.154 3.966 4.120 0.000 0.000 0.296 219 V C 0.661 176.753 176.094 -0.003 0.000 1.004 219 V CA 0.614 62.910 62.300 -0.007 0.000 1.150 219 V CB -0.807 31.002 31.823 -0.024 0.000 0.911 219 V HN 0.455 nan 8.190 nan 0.000 0.476 220 N N 4.310 123.008 118.700 -0.003 0.000 3.027 220 N HA 0.061 4.801 4.740 0.000 0.000 0.309 220 N C -0.544 174.963 175.510 -0.004 0.000 1.222 220 N CA 0.356 53.406 53.050 -0.001 0.000 1.187 220 N CB -0.102 38.385 38.487 -0.000 0.000 1.458 220 N HN 0.705 nan 8.380 nan 0.000 0.535 221 S N 1.393 117.091 115.700 -0.004 0.000 2.546 221 S HA 0.348 4.818 4.470 0.000 0.000 0.272 221 S C -2.012 172.589 174.600 0.001 0.000 1.140 221 S CA -0.759 57.437 58.200 -0.006 0.000 0.920 221 S CB 2.452 65.641 63.200 -0.018 0.000 1.083 221 S HN 0.311 nan 8.310 nan 0.000 0.476 222 P HA 0.057 nan 4.420 nan 0.000 0.231 222 P C -0.537 176.771 177.300 0.013 0.000 1.168 222 P CA 0.449 63.557 63.100 0.013 0.000 0.779 222 P CB 0.162 31.871 31.700 0.015 0.000 0.844 223 N N 0.781 119.484 118.700 0.004 0.000 2.354 223 N HA 0.327 5.067 4.740 0.000 0.000 0.287 223 N C -0.630 174.867 175.510 -0.021 0.000 1.016 223 N CA -0.389 52.660 53.050 -0.002 0.000 0.871 223 N CB 2.015 40.501 38.487 -0.001 0.000 1.299 223 N HN -0.058 nan 8.380 nan 0.000 0.482 224 I N 1.823 122.379 120.570 -0.024 0.000 2.582 224 I HA 0.375 4.545 4.170 0.000 0.000 0.292 224 I C -0.262 175.819 176.117 -0.060 0.000 1.066 224 I CA -0.839 60.432 61.300 -0.048 0.000 1.053 224 I CB 2.020 39.989 38.000 -0.050 0.000 1.241 224 I HN 0.048 nan 8.210 nan 0.000 0.421 225 V N 6.409 126.265 119.914 -0.095 0.000 2.357 225 V HA 0.448 4.568 4.120 0.000 0.000 0.284 225 V C -0.061 175.938 176.094 -0.157 0.000 1.018 225 V CA -0.655 61.575 62.300 -0.117 0.000 0.841 225 V CB 2.187 33.921 31.823 -0.148 0.000 0.991 225 V HN 0.454 nan 8.190 nan 0.000 0.437 226 V N 4.708 124.506 119.914 -0.193 0.000 2.448 226 V HA 0.687 4.808 4.120 0.000 0.000 0.295 226 V C 0.282 176.121 176.094 -0.425 0.000 1.025 226 V CA -0.300 61.778 62.300 -0.370 0.000 0.859 226 V CB 2.087 33.611 31.823 -0.498 0.000 0.988 226 V HN 0.999 nan 8.190 nan 0.000 0.431 227 T N 1.604 115.847 114.554 -0.517 0.000 2.924 227 T HA 0.836 5.186 4.350 0.000 0.000 0.291 227 T C -1.091 173.175 174.700 -0.723 0.000 1.045 227 T CA -0.564 61.280 62.100 -0.427 0.000 1.015 227 T CB 1.859 70.628 68.868 -0.165 0.000 1.103 227 T HN 0.168 nan 8.240 nan 0.000 0.496 228 F N 1.727 121.537 119.950 -0.232 0.000 2.556 228 F HA 0.585 5.110 4.527 -0.003 0.000 0.314 228 F C -2.288 173.425 175.800 -0.145 0.000 1.106 228 F CA -2.347 55.465 58.000 -0.313 0.000 0.911 228 F CB 2.460 41.212 39.000 -0.412 0.000 1.190 228 F HN 0.427 nan 8.300 nan 0.000 0.448 229 P HA 0.138 nan 4.420 nan 0.000 0.274 229 P C -0.146 177.307 177.300 0.254 0.000 1.231 229 P CA -0.076 63.100 63.100 0.127 0.000 0.790 229 P CB 1.698 33.472 31.700 0.123 0.000 0.951 230 T N -0.164 114.507 114.554 0.196 0.000 2.985 230 T HA 0.130 4.480 4.350 0.000 0.000 0.254 230 T C 0.390 175.185 174.700 0.159 0.000 1.021 230 T CA 0.525 62.759 62.100 0.222 0.000 0.957 230 T CB 0.088 69.078 68.868 0.205 0.000 1.047 230 T HN 0.538 nan 8.240 nan 0.000 0.511 242 Q N 1.600 121.531 119.800 0.218 0.000 2.030 242 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 242 Q C 1.505 177.455 176.000 -0.083 0.000 0.986 242 Q CA 2.852 58.718 55.803 0.106 0.000 0.843 242 Q CB -0.594 28.205 28.738 0.102 0.000 0.904 242 Q HN 0.676 nan 8.270 nan 0.000 0.420 243 N N -1.508 117.090 118.700 -0.169 0.000 2.018 243 N HA -0.216 4.524 4.740 0.000 0.000 0.196 243 N C 1.598 176.946 175.510 -0.270 0.000 1.043 243 N CA 1.531 54.422 53.050 -0.265 0.000 0.856 243 N CB -0.273 37.944 38.487 -0.450 0.000 1.042 243 N HN 0.267 nan 8.380 nan 0.000 0.423 244 Y N 1.270 121.406 120.300 -0.274 0.000 2.200 244 Y HA -0.130 4.418 4.550 -0.004 0.000 0.290 244 Y C 2.985 178.587 175.900 -0.496 0.000 1.137 244 Y CA 0.960 58.729 58.100 -0.552 0.000 1.163 244 Y CB -1.031 36.956 38.460 -0.788 0.000 0.988 244 Y HN 0.141 nan 8.280 nan 0.000 0.518 245 S N -0.289 115.241 115.700 -0.283 0.000 2.382 245 S HA -0.240 4.230 4.470 0.000 0.000 0.228 245 S C 1.805 176.397 174.600 -0.014 0.000 1.027 245 S CA 1.347 59.457 58.200 -0.150 0.000 0.991 245 S CB -0.631 62.275 63.200 -0.489 0.000 0.823 245 S HN 0.549 nan 8.310 nan 0.000 0.469 246 Q N 1.494 121.265 119.800 -0.048 0.000 2.016 246 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 246 Q C 2.795 178.792 176.000 -0.004 0.000 0.978 246 Q CA 1.850 57.647 55.803 -0.010 0.000 0.833 246 Q CB -0.417 28.311 28.738 -0.017 0.000 0.895 246 Q HN 0.844 nan 8.270 nan 0.000 0.427 247 S N 0.534 116.233 115.700 -0.002 0.000 2.348 247 S HA -0.192 4.278 4.470 0.000 0.000 0.221 247 S C 1.820 176.469 174.600 0.082 0.000 1.033 247 S CA 1.068 59.288 58.200 0.033 0.000 1.010 247 S CB -0.790 62.449 63.200 0.066 0.000 0.891 247 S HN 0.365 nan 8.310 nan 0.000 0.442 248 F N 2.690 122.611 119.950 -0.048 0.000 2.102 248 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 248 F C 2.456 178.237 175.800 -0.031 0.000 1.105 248 F CA 1.848 59.867 58.000 0.033 0.000 1.239 248 F CB -0.453 38.444 39.000 -0.172 0.000 0.991 248 F HN 0.223 nan 8.300 nan 0.000 0.474 249 E N -0.451 119.737 120.200 -0.020 0.000 2.106 249 E HA -0.192 4.159 4.350 0.000 0.000 0.192 249 E C 2.365 178.886 176.600 -0.132 0.000 0.984 249 E CA 1.417 57.769 56.400 -0.080 0.000 0.806 249 E CB -0.242 29.489 29.700 0.051 0.000 0.750 249 E HN 0.513 nan 8.360 nan 0.000 0.458 250 S N 0.732 116.364 115.700 -0.113 0.000 2.368 250 S HA -0.206 4.264 4.470 0.000 0.000 0.224 250 S C 1.971 176.423 174.600 -0.246 0.000 1.029 250 S CA 0.853 58.971 58.200 -0.136 0.000 0.988 250 S CB -0.224 62.919 63.200 -0.095 0.000 0.838 250 S HN 0.185 nan 8.310 nan 0.000 0.462 251 Q N 1.051 120.653 119.800 -0.331 0.000 2.224 251 Q HA 0.130 4.470 4.340 0.000 0.000 0.203 251 Q C 2.453 177.914 176.000 -0.899 0.000 0.970 251 Q CA 1.327 56.755 55.803 -0.624 0.000 0.865 251 Q CB -0.453 27.860 28.738 -0.708 0.000 0.922 251 Q HN 0.796 nan 8.270 nan 0.000 0.445 252 A N 1.022 123.445 122.820 -0.662 0.000 1.855 252 A HA -0.097 4.223 4.320 0.000 0.000 0.213 252 A C 1.918 179.310 177.584 -0.319 0.000 1.195 252 A CA 0.804 52.532 52.037 -0.515 0.000 0.610 252 A CB -0.238 18.575 19.000 -0.312 0.000 0.837 252 A HN 0.155 nan 8.150 nan 0.000 0.444 253 R N -0.220 120.143 120.500 -0.229 0.000 2.159 253 R HA -0.145 4.195 4.340 0.000 0.000 0.237 253 R C 1.969 178.164 176.300 -0.176 0.000 1.131 253 R CA 1.358 57.368 56.100 -0.150 0.000 0.982 253 R CB -0.232 30.006 30.300 -0.104 0.000 0.868 253 R HN 0.760 nan 8.270 nan 0.000 0.453 254 E N 0.910 120.960 120.200 -0.250 0.000 2.478 254 E HA -0.122 4.228 4.350 0.000 0.000 0.198 254 E C 0.939 177.388 176.600 -0.252 0.000 1.046 254 E CA 0.610 56.865 56.400 -0.242 0.000 0.870 254 E CB 0.294 29.821 29.700 -0.289 0.000 0.818 254 E HN 0.254 nan 8.360 nan 0.000 0.527 255 R N -0.828 119.502 120.500 -0.284 0.000 2.549 255 R HA 0.212 4.552 4.340 0.000 0.000 0.344 255 R C -0.017 176.203 176.300 -0.134 0.000 0.979 255 R CA 0.288 56.251 56.100 -0.228 0.000 1.140 255 R CB 0.901 31.007 30.300 -0.323 0.000 1.377 255 R HN -0.097 nan 8.270 nan 0.000 0.541 256 S N 0.661 116.289 115.700 -0.119 0.000 3.614 256 S HA -0.175 4.295 4.470 0.000 0.000 0.360 256 S C 0.057 174.636 174.600 -0.036 0.000 1.023 256 S CA 0.506 58.666 58.200 -0.066 0.000 1.114 256 S CB -1.726 61.445 63.200 -0.048 0.000 0.907 256 S HN 0.444 nan 8.310 nan 0.000 0.470 257 C N 1.885 121.162 119.300 -0.037 0.000 2.415 257 C HA 0.426 4.886 4.460 0.000 0.000 0.369 257 C C 1.172 176.187 174.990 0.042 0.000 1.279 257 C CA -0.670 58.365 59.018 0.029 0.000 1.886 257 C CB 0.180 27.979 27.740 0.098 0.000 2.468 257 C HN 0.656 nan 8.230 nan 0.000 0.553 258 R N 4.265 124.796 120.500 0.052 0.000 2.316 258 R HA 0.579 4.919 4.340 0.000 0.000 0.314 258 R C -0.436 175.915 176.300 0.083 0.000 1.069 258 R CA 0.150 56.283 56.100 0.055 0.000 0.959 258 R CB 0.127 30.453 30.300 0.045 0.000 0.987 258 R HN 0.855 nan 8.270 nan 0.000 0.446 259 I N 0.195 120.824 120.570 0.099 0.000 2.894 259 I HA 0.433 4.603 4.170 0.000 0.000 0.302 259 I C -1.564 174.630 176.117 0.128 0.000 1.188 259 I CA -1.240 60.148 61.300 0.148 0.000 1.014 259 I CB 2.396 40.544 38.000 0.246 0.000 1.242 259 I HN 0.587 nan 8.210 nan 0.000 0.430 260 Q N 4.100 123.962 119.800 0.103 0.000 2.325 260 Q HA 0.484 4.824 4.340 0.000 0.000 0.270 260 Q C -1.277 174.730 176.000 0.012 0.000 1.020 260 Q CA -0.773 55.032 55.803 0.003 0.000 0.785 260 Q CB 2.145 30.786 28.738 -0.162 0.000 1.259 260 Q HN 0.754 nan 8.270 nan 0.000 0.452 261 R N 4.177 124.690 120.500 0.021 0.000 2.428 261 R HA 0.638 4.978 4.340 0.000 0.000 0.294 261 R C -1.206 175.008 176.300 -0.143 0.000 1.000 261 R CA -0.192 55.851 56.100 -0.095 0.000 0.960 261 R CB 0.664 30.957 30.300 -0.010 0.000 1.076 261 R HN 0.704 nan 8.270 nan 0.000 0.475 262 L N 1.837 122.937 121.223 -0.204 0.000 2.409 262 L HA 0.504 4.844 4.340 0.000 0.000 0.255 262 L C -1.067 175.740 176.870 -0.105 0.000 1.027 262 L CA -0.870 53.890 54.840 -0.133 0.000 0.834 262 L CB 2.460 44.429 42.059 -0.151 0.000 1.426 262 L HN 0.679 nan 8.230 nan 0.000 0.411 263 E N 1.773 121.946 120.200 -0.044 0.000 2.302 263 E HA 0.578 4.928 4.350 0.000 0.000 0.263 263 E C -1.885 174.702 176.600 -0.021 0.000 0.897 263 E CA -0.360 56.037 56.400 -0.005 0.000 0.809 263 E CB 1.678 31.402 29.700 0.041 0.000 1.270 263 E HN 0.492 nan 8.360 nan 0.000 0.410 264 I N 4.551 125.115 120.570 -0.010 0.000 2.499 264 I HA 0.528 4.698 4.170 0.000 0.000 0.288 264 I C 0.867 176.880 176.117 -0.173 0.000 1.048 264 I CA -0.348 60.935 61.300 -0.028 0.000 1.062 264 I CB 1.739 39.798 38.000 0.098 0.000 1.238 264 I HN 0.909 nan 8.210 nan 0.000 0.426 265 G N 5.550 114.065 108.800 -0.475 0.000 2.596 265 G HA2 -0.342 3.618 3.960 0.000 0.000 0.295 265 G HA3 -0.342 3.618 3.960 0.000 0.000 0.295 265 G C 0.203 174.889 174.900 -0.356 0.000 1.240 265 G CA 0.452 44.965 45.100 -0.977 0.000 0.985 265 G HN 0.769 nan 8.290 nan 0.000 0.555 266 N N 1.778 120.343 118.700 -0.225 0.000 2.455 266 N HA 0.342 5.082 4.740 0.000 0.000 0.258 266 N C -0.208 175.294 175.510 -0.013 0.000 1.158 266 N CA 0.142 53.156 53.050 -0.060 0.000 0.893 266 N CB 0.378 38.861 38.487 -0.007 0.000 1.173 266 N HN 0.488 nan 8.380 nan 0.000 0.503 267 E N 1.278 121.466 120.200 -0.021 0.000 2.256 267 E HA 0.253 4.603 4.350 0.000 0.000 0.268 267 E C -1.545 175.090 176.600 0.059 0.000 0.877 267 E CA -0.870 55.544 56.400 0.023 0.000 0.757 267 E CB 1.763 31.460 29.700 -0.005 0.000 1.183 267 E HN 0.033 nan 8.360 nan 0.000 0.418 268 L N 5.782 127.047 121.223 0.070 0.000 2.265 268 L HA 0.508 4.848 4.340 0.000 0.000 0.288 268 L C -1.373 175.403 176.870 -0.157 0.000 1.058 268 L CA 0.034 54.869 54.840 -0.009 0.000 0.809 268 L CB 0.609 42.661 42.059 -0.010 0.000 1.179 268 L HN 0.472 nan 8.230 nan 0.000 0.429 269 I N 5.554 125.950 120.570 -0.289 0.000 2.441 269 I HA 0.361 4.531 4.170 0.000 0.000 0.295 269 I C -1.213 174.603 176.117 -0.502 0.000 0.994 269 I CA -0.558 60.553 61.300 -0.316 0.000 1.144 269 I CB 1.492 39.354 38.000 -0.230 0.000 1.314 269 I HN 0.467 nan 8.210 nan 0.000 0.445 270 Y N 4.583 124.799 120.300 -0.138 0.000 2.338 270 Y HA 0.468 5.017 4.550 -0.001 0.000 0.333 270 Y C -0.336 175.514 175.900 -0.083 0.000 0.968 270 Y CA -0.917 57.139 58.100 -0.073 0.000 1.123 270 Y CB 1.984 40.408 38.460 -0.060 0.000 1.165 270 Y HN 0.148 nan 8.280 nan 0.000 0.452 271 V N 6.034 125.996 119.914 0.080 0.000 2.333 271 V HA 0.357 4.477 4.120 0.000 0.000 0.274 271 V C -0.007 176.135 176.094 0.079 0.000 1.028 271 V CA -0.585 61.724 62.300 0.015 0.000 0.851 271 V CB 0.544 32.336 31.823 -0.051 0.000 1.000 271 V HN 0.585 nan 8.190 nan 0.000 0.456 272 I N 5.219 125.834 120.570 0.075 0.000 2.336 272 I HA 0.405 4.575 4.170 0.000 0.000 0.292 272 I C 0.087 176.237 176.117 0.055 0.000 0.991 272 I CA -0.302 61.054 61.300 0.093 0.000 1.227 272 I CB 1.280 39.339 38.000 0.098 0.000 1.366 272 I HN 0.520 nan 8.210 nan 0.000 0.466 273 Q N 7.273 127.109 119.800 0.060 0.000 2.333 273 Q HA 0.530 4.870 4.340 0.000 0.000 0.265 273 Q C -0.958 175.070 176.000 0.045 0.000 0.989 273 Q CA -0.841 54.989 55.803 0.045 0.000 0.842 273 Q CB 2.203 30.967 28.738 0.043 0.000 1.262 273 Q HN 0.534 nan 8.270 nan 0.000 0.451 274 K N 0.000 120.422 120.400 0.037 0.000 2.780 274 K HA 0.000 4.320 4.320 0.000 0.000 0.191 274 K CA 0.000 56.308 56.287 0.035 0.000 0.838 274 K CB 0.000 32.520 32.500 0.033 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543